Epifull Out OTC

EPI Suite Results For CAS 002058-46-0
HO
H3C
O
H3C N
Cl H
OH
OH
HO
O
H2N
O
SMILES : c12C(=O)C3=C(O)C4(O)C(=O)C(C(=O)N)=C(O)C(N(H)(CL)(C)C)C4C(O)C3Cc1cccc
2
CHEM : Oxytetracycline hydrochloride [JAN]
MOL FOR: C21 H23 CL1 N2 O7
MOL WT : 450.88
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
KOWWIN Program (v1.68) Results:

===============================
Log Kow(version 1.68 estimate): -3.60
2
MOL WT : 450.88
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 1 | -CH2- [aliphatic carbon] | 0.4911 | 0.4911
Frag | 4 | -CH [aliphatic carbon] | 0.3614 | 1.4456
Frag | 4 | =CH- or =C< [olefinc carbon] | 0.3836 | 1.5344
Frag | 2 | -OH [hydroxy, aliphatic attach] |-1.4086 | -2.8172
Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -C(=O)N [aliphatic attach] |-0.5236 | -0.5236
Frag | 1 | -tert Carbon [3 or more carbon attach] | 0.2676 | 0.2676
Frag | 1 | Ketone in a ring [olefin, aromatic attach]|-0.5497 | -0.5497
Frag | 2 | -OH [alcohol, olefinic attach] |-0.8855 | -1.7710
Frag | 1 | -C(=O)- [carbonyl, olefinic attach] |-1.2700 | -1.2700
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0001 | 0.0001
Frag | 1 | >N< [+5 valence; single bonds; H attach] |-4.6000 | -4.6000
1
Factor| 1 | Multi-alcohol correction | 0.4064 | 0.4064
Factor| 1 | C-(C(=O)-)-C(=O)N structure correction | 0.9755 | 0.9755
Factor| 3 | Fused aliphatic ring unit correction |-0.3421 | -1.0263
Factor| 1 | -C-C(=O)-C-OH structure correction | 0.9178 | 0.9178
Factor| 1 | Reaction: nitrogen[+5] / polar group | 1.2500 | 1.2500
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = -3.5965
MPBPVP (v1.43) Program Results:

===============================
Experimental Database Structure Match: no data
2
MOL WT : 450.88
------------------------ SUMMARY MPBVP v1.43 --------------------
Boiling Point: 877.30 deg C (Adapted Stein and Brown Method)
Melting Point: 349.84 deg C (Adapted Joback Method)

Melting Point: 349.84 deg C (Gold and Ogle Method)
Mean Melt Pt : 349.84 deg C (Joback; Gold,Ogle Methods)
Selected MP: 349.84 deg C (Weighted Value)
Vapor Pressure Estimations (25 deg C):

(Using BP: 877.30 deg C (estimated))
(Using MP: 349.84 deg C (estimated))
VP: 1.39E-052 mm Hg (Antoine Method)
: 0 Pa (Antoine Method)
VP: 3.06E-028 mm Hg (Modified Grain Method)
: 4.07E-026 Pa (Modified Grain Method)
VP: 2.69E-021 mm Hg (Mackay Method)
: 3.59E-019 Pa (Mackay Method)
Selected VP: 3.06E-028 mm Hg (Modified Grain Method)
: 4.07E-026 Pa (Modified Grain Method)
Subcooled liquid VP: 1.57E-024 mm Hg (25 deg C, Mod-Grain method)
: 2.09E-022 Pa (25 deg C, Mod-Grain method)
-------+-----+--------------------+----------+---------
TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | 21.98 | 43.96
Group | 1 | -CH2- (ring) | 26.44 | 26.44
Group | 4 | >CH- (ring) | 21.66 | 86.64
Group | 1 | >C< (ring) | 11.12 | 11.12
Group | 4 | =C< (ring) | 28.19 | 112.76
Group | 1 | -Cl | 34.08 | 34.08
Group | 2 | -OH (alcohol) | 106.27 | 212.54
Group | 2 | >C=O (ring) | 94.76 | 189.52
Group | 4 | CH (aromatic) | 28.53 | 114.12
Group | 2 | -C (aromatic) | 30.76 | 61.52
2
Group | 1 | -OH (secondary) | 80.63 | 80.63
Group | 1 | -OH (tertiary) | 69.32 | 69.32
Group | 1 | -C(=O)NH2 | 230.39 | 230.39
Group | 1 | >N< (+5) | 340.00 | 340.00
* | | Equation Constant | | 198.18
=============+====================+==========+=========
RESULT-uncorr| BOILING POINT in deg Kelvin | 1811.22
RESULT- corr | BOILING POINT in deg Kelvin | 1150.46
| BOILING POINT in deg C | 877.30
-------------------------------------------------------
-------+-----+--------------------+----------+---------
TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------+----------+---------
Group | 2 | -CH3 | -5.10 | -10.20
Group | 1 | -CH2- (ring) | 7.75 | 7.75
Group | 4 | >CH- (ring) | 19.88 | 79.52
Group | 1 | >C< (ring) | 60.15 | 60.15
Group | 4 | =C< (ring) | 37.02 | 148.08
Group | 1 | -Cl | 13.55 | 13.55
Group | 2 | -OH (alcohol) | 44.45 | 88.90
Group | 2 | >C=O (ring) | 75.97 | 151.94
Group | 4 | CH (aromatic) | 8.13 | 32.52
Group | 2 | -C (aromatic) | 37.02 | 74.04
Group | 1 | -OH (secondary) | 44.45 | 44.45
Group | 1 | -OH (tertiary) | 44.45 | 44.45
Group | 1 | -C(=O)NH2 | 230.00 | 230.00
Group | 1 | >N< (+5) | 340.00 | 340.00
* | | Equation Constant | | 122.50
=============+====================+==========+=========
RESULT | MELTING POINT in deg Kelvin | 1427.65
RESULT-limit| MELTING POINT in deg Kelvin | 623.00
| MELTING POINT in deg C | 349.84
-------------------------------------------------------
Water Sol from Kow (WSKOW v1.42) Results:

========================================
Water Sol: 8.493e+004 mg/L
2
MOL WT : 450.88
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : -3.60
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: -3.60
Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
3
-------------------- -----
Multi-Nitrogen Type -1.310
Log Water Solubility (in moles/L) : -0.725

Water Solubility at 25 deg C (mg/L): 8.493e+004
WATERNT Program (v1.01) Results:

===============================
Water Sol (v1.01 est): 156.29 mg/L
2
MOL WT : 450.88
-------+-----+--------------------------------------------+----------+---------
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+----------+---------
Frag | 2 | -CH3 [aliphatic carbon] |-0.3213 | -0.6425
Frag | 4 | -CH [aliphatic carbon] |-0.5285 | -2.1141
Frag | 4 | =CH- or =C< [olefinc carbon] |-0.3646 | -1.4584
Frag | 2 | -OH [hydroxy, aliphatic attach] | 1.6012 | 3.2025
Frag | 1 | -NH2 [aliphatic attach] | 1.9656 | 1.9656
Frag | 4 | Aromatic Carbon (C-H type) |-0.3359 | -1.3435
Frag | 1 | -C(=O)N [aliphatic attach] |-0.2426 | -0.2426
Frag | 2 | Aromatic Carbon (C-substituent type) |-0.5400 | -1.0799
Frag | 1 | -C(=O)- [carbonyl, olefinic attach] | 0.1103 | 0.1103
Frag | 1 | -tert Carbon [3 or more carbon attach] |-0.5774 | -0.5774
Frag | 1 | Ketone in a ring [olefin, aromatic attach]| 0.0964 | 0.0964
Frag | 1 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -0.3308
Frag | 2 | -OH [alcohol, olefinic attach] | 0.0000 | 0.0000
Frag | 1 | Halogen {-CL,-Br,-F,-I} [Nitrogen attach] | 0.0000 | 0.0000
Frag | 1 | >N< [+5 valence; single bonds; H attach] | 0.0000 | 0.0000
Factor| 1 | -C-C(=O)-C-OH structure correction |-1.2949 | -1.2949
Const | | Equation Constant | | 0.2492
-------+-----+--------------------------------------------+----------+---------
Log Water Sol (moles/L) at 25 dec C = -3.4601
Water Solubility (mg/L) at 25 dec C = 156.29
ECOSAR Program (v1.11) Results:

===============================
ECOSAR Version 1.11 Results Page
2
CAS Num:
ChemID1:
MOL WT : 450.88
Log Kow: -3.596 (EPISuite Kowwin v1.68 Estimate)
Log Kow: (User Entered)
4
Log Kow: (PhysProp DB exp value - for comparison only)
Melt Pt: (User Entered for Wat Sol estimate)
Melt Pt: (deg C, PhysProp DB exp value for Wat Sol estimate)
Wat Sol: 8.493E+004 (mg/L, EPISuite WSKowwin v1.43 Estimate)
Wat Sol: (User Entered)
Wat Sol: (PhysProp DB exp value)
--------------------------------------
Values used to Generate ECOSAR Profile
--------------------------------------
Log Kow: -3.596 (EPISuite Kowwin v1.68 Estimate)
Wat Sol: 8.493E+004 (mg/L, EPISuite WSKowwin v1.43 Estimate)
--------------------------------------
ECOSAR v1.11 Class-specific Estimations
--------------------------------------
Vinyl/Allyl Ketones
Acrylamides
Vinyl/Allyl Alcohols
Ketone alcohols
***************************************************************************
* NOTE: The SMILES MAY DESIGNATE a HYDROCHLORIDE (or HYDROHALIDE) SALT). *
* SALTS SHOULD BE ENTERED IN ECOSAR AS THE NEUTRAL NON-SALT FORM OF THE *
* MOLECULE CORRESPONDING TO EITHER THE FREE BASE OR CONJUGATE ACID. THE *
* SAR CLASS ABOVE MAY BE INCORRECT AND ESTIMATES BELOW ARE NOT ACCURATE *
* FOR SALTS ... SEE HELP MENU FOR MORE INFORMATION *
***************************************************************************
Predicted
ECOSAR Class Organism Duration End Pt mg/L (ppm)
=========================== ================== ======== ====== ==========
Vinyl/Allyl Ketones : Fish 96-hr LC50 8.52e+006 *
Vinyl/Allyl Ketones : Daphnid 48-hr LC50 3.24e+007 *
Vinyl/Allyl Ketones : Green Algae 96-hr EC50 6.27e+006 *
Vinyl/Allyl Ketones : Fish ChV 2.74e+007 *
Vinyl/Allyl Ketones : Daphnid ChV 1.51e+006 *!
Vinyl/Allyl Ketones : Green Algae ChV 1.9e+005 *!
Vinyl/Allyl Ketones : Fish (SW) 96-hr LC50 5.5e+010 *
Vinyl/Allyl Ketones : Mysid (SW) 96-hr LC50 3.84e+008 *
Vinyl/Allyl Ketones : Fish (SW) ChV 7.42e+007 *
Vinyl/Allyl Ketones : Mysid (SW) ChV 6.26e+008 *!
Acrylamides : Fish 96-hr LC50 13920.717

Acrylamides : Daphnid 48-hr LC50 31678.779
Acrylamides : Green Algae 96-hr EC50 11.618
Acrylamides : Fish ChV 831.358
Acrylamides : Daphnid ChV 71.497
Acrylamides : Green Algae ChV 2.331
Acrylamides : Fish (SW) 96-hr LC50 18889.748
Acrylamides : Mysid (SW) 96-hr LC50 30154.965
Acrylamides : Fish (SW) ChV 1095.409 !
Acrylamides : Mysid (SW) ChV 44.492
5
Vinyl/Allyl Alcohols : Fish 96-hr LC50 60.020
Vinyl/Allyl Alcohols : Daphnid 48-hr LC50 5.265
Vinyl/Allyl Alcohols : Green Algae 96-hr EC50 1.23e+005 *
Vinyl/Allyl Alcohols : Fish ChV 87.596 !
Vinyl/Allyl Alcohols : Daphnid ChV 3.076 !
Vinyl/Allyl Alcohols : Green Algae ChV 4231.104
Ketone alcohols : Fish 96-hr LC50 1.9e+005 *

Ketone alcohols : Daphnid 48-hr LC50 1.02e+005 *
Ketone alcohols : Green Algae 96-hr EC50 47984.461
Ketone alcohols : Fish ChV 32981.191 !
Ketone alcohols : Daphnid ChV 10941.217 !
Ketone alcohols : Green Algae ChV 22436.836
=========================== ================== ======== ====== ==========

Neutral Organic SAR : Fish 96-hr LC50 3.93e+007 *
(Baseline Toxicity) : Daphnid 48-hr LC50 1.33e+007 *
: Green Algae 96-hr EC50 1.17e+006 *
: Fish ChV 2.09e+006 *
: Daphnid ChV 3.08e+005 *
: Green Algae ChV 97093.508 *
Note: * = asterisk designates: Chemical may not be soluble enough to

measure this predicted effect. If the effect level exceeds the
water solubility by 10X, typically no effects at saturation (NES)
are reported.
NOTE: ! = exclamation designates: The toxicity value was estimated through

application of acute-to-chronic ratios per methods outlined in
the ECOSAR Methodology Document provided in the ECOSAR Help Menu.
------------------------------
Class Specific LogKow Cut-Offs
------------------------------
If the log Kow of the chemical is greater than the endpoint specific cut-offs
presented below, then no effects at saturation are expected for those endpoints.
Vinyl/Allyl Ketones:
-------------------
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50; Mysid LC50)
Maximum LogKow: 6.4 (Green Algae EC50)
Maximum LogKow: 8.0 (ChV)
Acrylamides:
-----------
Maximum LogKow: 5.0 (LC50)
Maximum LogKow: 6.4 (EC50)
Vinyl/Allyl Alcohols:
--------------------
Ketone alcohols:
6
---------------
Baseline Toxicity SAR Limitations:

---------------------------------
Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)
Maximum LogKow: 6.4 (Green Algae EC50)
HENRYWIN (v3.20) Program Results:

=============================
Bond Est : 1.69E-030 atm-m3/mole (1.71E-025 Pa-m3/mole)

Group Est: Incomplete
2
MOL WT : 450.88
--------------------------- HENRYWIN v3.20 Results --------------------------
----------+---------------------------------------------+---------+----------
CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE
----------+---------------------------------------------+---------+----------
HYDROGEN | 12 Hydrogen to Carbon (aliphatic) Bonds | | -1.4361
HYDROGEN | 4 Hydrogen to Carbon (aromatic) Bonds | | -0.6172
HYDROGEN | 4 Hydrogen to Oxygen Bonds | | 12.9271
HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670
FRAGMENT | 5 C-C | | 0.5815
FRAGMENT | 1 C-Car | | 0.1619
FRAGMENT | 3 C-Cd | | 0.1904
FRAGMENT | 1 C-CO | | 1.7057
FRAGMENT | 3 C-N | | 3.9030
FRAGMENT | 2 C-O | | 2.1709
FRAGMENT | 6 Car-Car | | 1.5828
FRAGMENT | 1 Car-CO | | 1.2387
FRAGMENT | 3 Cd-CO | | 5.7781
FRAGMENT | 1 CO-N | | 2.4261
FRAGMENT | 2 Cd-O | | 0.4102
FRAGMENT | 2 Cd=Cd | | 0.0000
FRAGMENT | 1 N-CL | ESTIMATE| 0.0000
FRAGMENT | 1 N(+5)-H | ESTIMATE| 1.2000
FACTOR | 3 Additional aliphatic alcohol -OH(s) | | -9.0000
FACTOR | 1 -C(=O)-C-OH group | | -3.6300
FACTOR | * Quaternary ammonium-type cmpd | ESTIMATE| 6.0000
----------+---------------------------------------------+---------+----------
RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 28.160
----------+---------------------------------------------+---------+----------
HENRYs LAW CONSTANT at 25 deg C = 1.69E-030 atm-m3/mole
= 6.91E-029 unitless
= 1.71E-025 Pa-m3/mole
7
--------+-----------------------------------------------+------------+--------
| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE
--------+-----------------------------------------------+------------+--------
| 1 CO (C)(Cd) | ESTIMATE | 4.00
| 1 Cd (C)(CO) | ESTIMATE | 0.10
| 2 CH3 (X) | | -1.24
| 1 CH2 (C)(Car) | | -0.19
| 1 CH (C)(C)(C) | | 0.24
| 1 CH (C)(C)(O) | | 0.12
| 4 Car-H (Car)(Car) | | 0.44
| 1 Car (C)(Car)(Car) | | 0.70
| 1 Car (Car)(Car)(CO) | | -0.84
| 2 O-H (C) | | 8.90
| MISSING Value for: CO (Cd)(Car)
| MISSING Value for: Cd (O)(C)
| MISSING Value for: O-H (Cd)
| MISSING Value for: C (C)(O)(CO)(Cd)
| MISSING Value for: Cd (CO)(CO)
| MISSING Value for: CO (N)(Cd)
| MISSING Value for: NH2 (CO)
| MISSING Value for: Cd (O)(C)
| MISSING Value for: O-H (Cd)
| MISSING Value for: CH (C)(N)(Cd)
--------+-----------------------------------------------+------------+--------
RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | INCOMPLETE | 12.23
--------+-----------------------------------------------+------------+--------
For Henry LC Comparison Purposes:

Exper Database: none available
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.138E-033 atm-m3/mole (2.166E-028 Pa-m3/mole)
VP: 3.06E-028 mm Hg (source: MPBPVP)
WS: 8.49E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air (KOAWIN v1.10) Results:

======================================
Log Koa: 24.561
2
MOL WT : 450.88
--------------------------- KOAWIN v1.10 Results --------------------------
Log Koa (octanol/air) estimate: 24.561

Koa (octanol/air) estimate: 3.636e+024
Using:
Log Kow: -3.60 (KowWin est)
HenryLC: 1.69e-030 atm-m3/mole (HenryWin est)
Log Kaw: -28.161 (air/water part.coef.)
8
LogKow : ---- (exp database)
LogKow : -3.60 (KowWin estimate)
Henry LC: --- atm-m3/mole(exp database)
Henry LC: 1.69e-030 atm-m3/mole (HenryWin bond estimate)
Log Koa (octanol/air) estimate: 24.561 (from KowWin/HenryWin)
BIOWIN (v4.10) Program Results:

==============================
2
MOL WT : 450.88
--------------------------- BIOWIN v4.10 Results ----------------------------
Biowin1 (Linear Model Prediction) : Biodegrades Fast

Biowin2 (Non-Linear Model Prediction): Biodegrades Fast
Biowin3 (Ultimate Biodegradation Timeframe): Weeks-Months
Biowin4 (Primary Biodegradation Timeframe): Days-Weeks
Biowin5 (MITI Linear Model Prediction) : Does Not Biodegrade Fast
Biowin6 (MITI Non-Linear Model Prediction): Does Not Biodegrade Fast
Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast
Ready Biodegradability Prediction: NO
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Aliphatic alcohol [-OH] | 0.1587 | 0.4762
Frag | 1 | Amide [-C(=O)-N or -C(=S)-N] | 0.2102 | 0.2102
Frag | 1 | Carbon with 4 single bonds & no hydrogens | -0.1839 | -0.1839
Frag | 2 | Ketone [-C-C(=O)-C-] | 0.0068 | 0.0137
Frag | 1 | Alkyl substituent on aromatic ring | 0.0547 | 0.0547
MolWt| * | Molecular Weight Parameter | | -0.2147
Const| * | Equation Constant | | 0.7475
============+============================================+=========+=========
RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1036
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ketone [-C-C(=O)-C-] | -0.4530 | -0.9060
============+============================================+=========+=========
RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.6454
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
9
------+-----+--------------------------------------------+---------+---------
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Amide [-C(=O)-N or -C(=S)-N] | -0.0542 | -0.0542
Frag | 2 | Ketone [-C-C(=O)-C-] | -0.0225 | -0.0450
Frag | 1 | Alkyl substituent on aromatic ring | -0.0749 | -0.0749
============+============================================+=========+=========
RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.2966
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ketone [-C-C(=O)-C-] | -0.0222 | -0.0444
============+============================================+=========+=========
RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.5246
============+============================================+=========+=========
Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
(Primary & Ultimate) 2.00 -> months 1.00 -> longer
------+-----+--------------------------------------------+---------+---------
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | 0.0676 | 0.0676
Frag | 2 | Ketone [-C-C(=O)-C-] | 0.1177 | 0.2355
Frag | 1 | Aromatic-CH2 | -0.0557 | -0.0557
Frag | 4 | Aromatic-H | 0.0082 | 0.0329
Frag | 2 | Methyl [-CH3] | 0.0004 | 0.0008
Frag | 4 | -CH - [cyclic] | 0.0124 | 0.0498
Frag | 1 | Quaternary amine | -0.0093 | -0.0093
============+============================================+=========+=========
RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.3024
============+============================================+=========+=========
------+-----+--------------------------------------------+---------+---------
------+-----+--------------------------------------------+---------+---------
Frag | 1 | Carbon with 4 single bonds & no hydrogens | 0.3990 | 0.3990
Frag | 2 | Ketone [-C-C(=O)-C-] | 0.8334 | 1.6669
10
Frag | 1 | Aromatic-CH2 | -0.1246 | -0.1246
Frag | 4 | Aromatic-H | 0.1201 | 0.4806
Frag | 2 | Methyl [-CH3] | 0.0194 | 0.0389
Frag | 4 | -CH - [cyclic] | -0.1295 | -0.5178
Frag | 1 | Quaternary amine | 0.2550 | 0.2550
MolWt| * | Molecular Weight Parameter | |-13.0163
============+============================================+=========+=========
RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.0122
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable

A Probability Less Than 0.5 indicates --> NOT Readily Degradable
------+-----+--------------------------------------------+---------+---------
------+-----+--------------------------------------------+---------+---------
Frag | 2 | Ketone [-C-C(=O)-C-] | -0.3919 | -0.7838
Frag | 1 | Aromatic-CH2 | -0.0073 | -0.0073
Frag | 4 | Aromatic-H | -0.0954 | -0.3817
Frag | 2 | Methyl [-CH3] | -0.0796 | -0.1591
Frag | 4 | -CH - [cyclic] | 0.0395 | 0.1578
Frag | 1 | Quaternary amine | -0.4377 | -0.4377
============+============================================+=========+=========
RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | -1.3941
============+============================================+=========+=========
A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast
Ready Biodegradability Prediction: (YES or NO)

----------------------------------------------
Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey
model) result is "weeks" or faster (i.e. "days", "days to weeks", or
"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then
the prediction is YES (readily biodegradable). If this condition is not
satisfied, the prediction is NO (not readily biodegradable). This method
is based on application of Bayesian analysis to ready biodegradation data
(see Help). Biowin5 and 6 also predict ready biodegradability, but for
degradation in the OECD301C test only; using data from the Chemicals
Evaluation and Research Institute Japan (CERIJ) database.
BioHCwin (v1.01) Program Results:

==============================
2
MOL WT : 450.88
11
-------------------------- BioHCwin v1.01 Results ---------------------------
NO Estimate Possible ... Structure NOT a Hydrocarbon

(Contains atoms other than C, H or S (-S-))
AEROWIN Program (v1.00) Results:

===============================
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.09E-022 Pa (1.57E-024 mm Hg)
Log Koa (Koawin est ): 24.561
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.43E+016
Octanol/air (Koa) model: 8.93E+011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
AOP Program (v1.92) Results:

===========================
2
MOL WT : 450.88
------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------
Hydrogen Abstraction = 50.5243 E-12 cm3/molecule-sec
**Reaction with N, S and -OH = 2.5600 E-12 cm3/molecule-sec
Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec
**Addition to Olefinic Bonds = 73.1500 E-12 cm3/molecule-sec
**Addition to Aromatic Rings = 4.4167 E-12 cm3/molecule-sec
Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec
OVERALL OH Rate Constant = 130.6510 E-12 cm3/molecule-sec

HALF-LIFE = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
HALF-LIFE = 0.982 Hrs
........................ ** Designates Estimation(s) Using ASSUMED Value(s)
------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------
OVERALL OZONE Rate Constant = 2.275000 E-17 cm3/molecule-sec
HALF-LIFE = 0.504 Days (at 7E11 mol/cm3)
HALF-LIFE = 12.090 Hrs
Experimental Database: NO Structure Matches

Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
KOCWIN Program (v2.00) Results:

==============================
12
2
MOL WT : 450.88
--------------------------- KOCWIN v2.00 Results ---------------------------
****************************************************************************
* WARNING - The entered chemical is a Quaternary Ammonium Compound (QAC). *
* Adsorption of QACs seem to occur mainly by an ion-exchange mechanism *
* and depends on cation-exchange capacity of the sorbent and variety of *
* other parameters (Boethling, 1994). The training set for the Koc *
* estimation of this program did not include any QACs. Therefore, the *
* Koc estimate is outside the program's prediction domain. *
****************************************************************************
Koc Estimate from MCI:

---------------------
First Order Molecular Connectivity Index ........... : 14.329
Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 8.0696
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -1.0277
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.6382
2 Ketone (-C-CO-C-) ................... : -2.2581
2 Aliphatic Alcohol (-C-OH) ........... : -2.6358
Corrected Log Koc .................................. : 1.5098
Estimated Koc: 32.34 L/kg <===========
Koc Estimate from Log Kow:

-------------------------
Log Kow (Kowwin estimate) ......................... : -3.60
Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : -1.0662
Fragment Correction(s):
1 N-CO-C (aliphatic carbon) ............ : -0.0038
3 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0654
2 Ketone (-C-CO-C-) ................... : 0.3912
2 Aliphatic Alcohol (-C-OH) ........... : -0.8229
Corrected Log Koc .................................. : -1.5670
Estimated Koc: 0.0271 L/kg <===========
HYDROWIN Program (v2.00) Results:

================================
2
MOL WT : 450.88
--------------------------- HYDROWIN v2.00 Results ---------------------------
Hydrolyzable Function detected: Amides
-C-C(=O)-N-C-
13
With the exception of a few halogenated acetamides, most amides
hydrolyze to acids extremely slowly at 25 degC and pH7 with half-lives
measured in centuries. Electronegative groups on carbon or nitrogen
greatly accelerate base catalyzed hydrolysis, but alkyl groups on
nitrogen retard both acid and base catalyzed processes. No neutral
hydrolysis is evident (Mabey and Mill, 1978). Selected amides
half-lives include:
Half-Live (in years at 25C, pH7)
Acetamide 3950
Chloroacetamide 1.46
Dichloroacetamide 0.73
Trichloroacetamide 0.23
N-Methylacetamide 38000
Additional experimental amide data are available in the HYDRO on-line

User Guide (help file).
BCFBAF Program (v3.01) Results:

==============================
2
MOL WT : 450.88
--------------------------------- BCFBAF v3.01 --------------------------------
Summary Results:
Log BCF (regression-based estimate): 0.50 (BCF = 3.16 L/kg wet-wt)
Biotransformation Half-Life (days) : 7.05e-005 (normalized to 10 g fish)
Log BAF (Arnot-Gobas upper trophic): -0.05 (BAF = 0.893 L/kg wet-wt)
Log Kow (experimental): not available from database

Log Kow used by BCF estimates: -3.60
Equation Used to Make BCF estimate:

Log BCF = 0.50 (Ionic; Log Kow dependent)
Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)
===========================================================
Whole Body Primary Biotransformation Rate Estimate for Fish:
===========================================================
------+-----+--------------------------------------------+---------+---------
TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE
------+-----+--------------------------------------------+---------+---------
Frag | 3 | Aliphatic alcohol [-OH] | -0.0616 | -0.1847
Frag | 2 | Ketone [-C-C(=O)-C-] | -0.1801 | -0.3601
Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365
Frag | 4 | Aromatic-H | 0.2664 | 1.0655
Frag | 2 | Methyl [-CH3] | 0.2451 | 0.4902
14
Frag | 4 | -CH - [cyclic] | 0.0126 | 0.0504
Frag | 1 | Quaternary amine | 0.0000 | 0.0000
Frag | 3 | Number of fused acyclic rings | 0.6477 | 1.9430
Frag | 1 | Number of fused 6-carbon aromatic rings | -0.5779 | -0.5779
Frag | 1 | Four or more fused cyclic rings | -1.7279 | -1.7279
L Kow| * | Log Kow = -3.60 (KowWin estimate) | 0.3073 | -1.1054
Const| * | Equation Constant | | -1.5371
============+============================================+=========+=========
RESULT | LOG Bio Half-Life (days) | | -4.1521
RESULT | Bio Half-Life (days) | |7.045e-005
NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |
============+============================================+=========+=========
Biotransformation Rate Constant:

kM (Rate Constant): 125 /day (10 gram fish) **
kM (Rate Constant): 70.29 /day (100 gram fish) **
kM (Rate Constant): 39.53 /day (1 kg fish) **
kM (Rate Constant): 22.23 /day (10 kg fish) **
** Predicted value exceeds theoretical whole body maximum value.

kM (Rate Constant) of 125 /day is recommended/applied for 10 g fish
Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):
Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)
Estimated Log BCF (mid trophic) = -0.031 (BCF = 0.9315 L/kg wet-wt)
Estimated Log BAF (mid trophic) = -0.031 (BAF = 0.9315 L/kg wet-wt)
Estimated Log BCF (lower trophic) = -0.027 (BCF = 0.9402 L/kg wet-wt)
Estimated Log BAF (lower trophic) = -0.027 (BAF = 0.9402 L/kg wet-wt)
Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = -0.049 (BCF = 0.893 L/kg wet-wt)
Estimated Log BAF (upper trophic) = -0.049 (BAF = 0.893 L/kg wet-wt)
Volatilization From Water

=========================
Chemical Name: Oxytetracycline hydrochloride [JAN]
Molecular Weight : 450.88 g/mole

Water Solubility : -----
Vapor Pressure : -----
Henry's Law Constant: 1.69E-030 atm-m3/mole (estimated by Bond SAR Method)
RIVER LAKE
--------- ---------
Water Depth (meters): 1 1
Wind Velocity (m/sec): 5 0.5
Current Velocity (m/sec): 1 0.05
HALF-LIFE (hours) : 7.356E+026 8.025E+027

HALF-LIFE (days ) : 3.065E+025 3.344E+026
HALF-LIFE (years) : 8.392E+022 9.155E+023
15
STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility
======================================================================
(using 10000 hr Bio P,A,S)
PROPERTIES OF: Oxytetracycline hydrochloride [JAN]
-------------
Molecular weight (g/mol) 450.88
Aqueous solubility (mg/l) 0
Vapour pressure (Pa) 0
(atm) 0
(mm Hg) 0
Henry 's law constant (Atm-m3/mol) 1E-025
Air-water partition coefficient 4.0897E-024
Octanol-water partition coefficient (Kow) 0.000251189
Log Kow -3.6
Biomass to water partition coefficient 0.80005
Temperature [deg C] 25
Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h):
-Primary tank 0.04 15.98 10000.00
-Aeration tank 0.04 15.98 10000.00
-Settling tank 0.04 15.98 10000.00
STP Overall Chemical Mass Balance:

---------------------------------
g/h mol/h percent
Influent 1.00E+001 2.2E-002 100.00
Primary sludge 2.50E-002 5.5E-005 0.25

Waste sludge 1.50E-001 3.3E-004 1.50
Primary volatilization 5.45E-023 1.2E-025 0.00
Settling volatilization 1.49E-022 3.3E-025 0.00
Aeration off gas 3.66E-022 8.1E-025 0.00
Primary biodegradation 1.76E-003 3.9E-006 0.02

Settling biodegradation 5.27E-004 1.2E-006 0.01
Aeration biodegradation 6.93E-003 1.5E-005 0.07
Final water effluent 9.82E+000 2.2E-002 98.15
Total removal 1.85E-001 4.1E-004 1.85

Total biodegradation 9.22E-003 2.0E-005 0.09
Level III Fugacity Model (Full-Output):

=======================================
Chem Name : Oxytetracycline hydrochloride [JAN]
Molecular Wt: 450.88
Henry's LC : 1.69e-030 atm-m3/mole (Henrywin program)
Vapor Press : 3.06e-028 mm Hg (Mpbpwin program)
Liquid VP : 4.99e-025 mm Hg (super-cooled)
Melting Pt : 350 deg C (Mpbpwin program)
Log Kow : -3.6 (Kowwin program)
Soil Koc : 32.3 (KOCWIN MCI method)
Mass Amount Half-Life Emissions
16
(percent) (hr) (kg/hr)
Air 3.03e-005 1.69 1000
Water 25 900 1000
Soil 74.9 1.8e+003 1000
Sediment 0.086 8.1e+003 0
Fugacity Reaction Advection Reaction Advection

(atm) (kg/hr) (kg/hr) (percent) (percent)
Air 3.75e-034 0.511 0.0125 0.017 0.000415
Water 1.92e-035 789 1.03e+003 26.3 34.2
Soil 5.95e-034 1.18e+003 0 39.5 0
Sediment 1.86e-035 0.302 0.0706 0.0101 0.00235
Persistence Time: 1.37e+003 hr

Reaction Time: 2.08e+003 hr
Advection Time: 4e+003 hr
Percent Reacted: 65.8
Percent Advected: 34.2
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 1.69
Water: 900
Soil: 1800
Sediment: 8100
Biowin estimate: 2.297 (weeks-months)
Advection Times (hr):

Air: 100
Water: 1000
Sediment: 5e+004
....
17

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EPI Suite Results For CAS 002058-46-0

KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): -3.60

MPBPVP (v1.43) Program Results:

Boiling Point: 877.30 deg C (Adapted Stein and Brown Method)

Melting Point: 349.84 deg C (Adapted Joback Method)

Vapor Pressure Estimations (25 deg C):

Water Sol from Kow (WSKOW v1.42) Results:

Water Sol: 8.493e+004 mg/L

Equation Used to Make Water Sol estimate:

Log Water Solubility (in moles/L) : -0.725

WATERNT Program (v1.01) Results:

Water Sol (v1.01 est): 156.29 mg/L

ECOSAR Program (v1.11) Results:

Acrylamides : Fish 96-hr LC50 13920.717

Ketone alcohols : Fish 96-hr LC50 1.9e+005 *

=========================== ================== ======== ====== ==========

Note: * = asterisk designates: Chemical may not be soluble enough to

NOTE: ! = exclamation designates: The toxicity value was estimated through

Baseline Toxicity SAR Limitations:

HENRYWIN (v3.20) Program Results:

Bond Est : 1.69E-030 atm-m3/mole (1.71E-025 Pa-m3/mole)

For Henry LC Comparison Purposes:

Log Octanol-Air (KOAWIN v1.10) Results:

Log Koa: 24.561

Log Koa (octanol/air) estimate: 24.561

Log Koa (octanol/air) estimate: 24.561 (from KowWin/HenryWin)

BIOWIN (v4.10) Program Results:

Biowin1 (Linear Model Prediction) : Biodegrades Fast

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

Ready Biodegradability Prediction: (YES or NO)

BioHCwin (v1.01) Program Results:

NO Estimate Possible ... Structure NOT a Hydrocarbon

AEROWIN Program (v1.00) Results:

AOP Program (v1.92) Results:

OVERALL OH Rate Constant = 130.6510 E-12 cm3/molecule-sec

Experimental Database: NO Structure Matches

KOCWIN Program (v2.00) Results:

Koc Estimate from MCI:

Estimated Koc: 32.34 L/kg <===========

Koc Estimate from Log Kow:

Estimated Koc: 0.0271 L/kg <===========

HYDROWIN Program (v2.00) Results:

Additional experimental amide data are available in the HYDRO on-line

BCFBAF Program (v3.01) Results:

Log Kow (experimental): not available from database

Equation Used to Make BCF estimate:

Estimated Log BCF = 0.500 (BCF = 3.162 L/kg wet-wt)

Biotransformation Rate Constant:

** Predicted value exceeds theoretical whole body maximum value.

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Volatilization From Water

Chemical Name: Oxytetracycline hydrochloride [JAN]

Molecular Weight : 450.88 g/mole

HALF-LIFE (hours) : 7.356E+026 8.025E+027

STP Overall Chemical Mass Balance:

Influent 1.00E+001 2.2E-002 100.00

Primary sludge 2.50E-002 5.5E-005 0.25

Primary biodegradation 1.76E-003 3.9E-006 0.02

Final water effluent 9.82E+000 2.2E-002 98.15