Methyl chloroform MCF and Parameter MCF BF

tribromomethane BF are found in

the northen hemisphere air and in Conc. in air 0.93 0.05
Artic seawater. See table for Ca (ng/L)
data. Using the data given, Conc. in 2.5 9.8
evaluate whether there is a net surface
flux of these compounds between water C
W
the air and the surface water of (ng/L)
the Arctic Ocean at 0ºC. If there
KH,sw (atm∙L/ 6.5 0.20
is a net flux, indicate its direction
mol)
for MCF (Q5). R=0.082L∙atm/Kmol.
Flux = velocity x (CW-Ca/KH)
KH=Literwater/Literair A. To air
B. To water
C. Either way is fine
D. Cannot determine from here
21

⎛ C ⎞
Flux = velocity × ⎜ Cw − a ⎟
⎝ H ⎠
⎛ Lwater ⎞ K H (atmL / mol )
KH ⎜ ⎟=
⎝ Lair ⎠ RT
MCF
Ca 0.93ng / L
= = 3.2ng / L
KH ( 6.5atmL / mol ) / (273 × 0.082atmL / Kmol )
Ca
Cw − = 2.5 − 3.2 = −0.7 ng / L to water
KH
BF
Ca 0.05ng / L
= = 5.6ng / L
KH ( 0.2atmL / mol ) / (273 × 0.082atmL / Kmol )
Ca
Cw − = 9.8 − 5.6 = +4.2ng / L to air
KH 22

1
 Partition Coefficient

Phase 1 Phase 2

K21= Concentration of solute in Phase 2

Concentration of solute in Phase 1

23

Octanol-Water partition coefficient

Octanol - C-O ratio similar to lipids (fat)

Organic contaminants (hydrophobic component)

accumulate in animal fat (non polar) etc.
24

2
 A tube containing 60 mL of octanol, 40 mL of
water, and 0.5g of TCE is shaken until TCE
reaches its equilibrium concentration in the
octanol and water phases. What is the
concentration of TCE (g/mL) in the octanol
phase if the octanol-water partition coefficient
is 102.29 (Q6)?

A. 8.30×10-4 g/mL
B.  8.30×10-3 g/mL
C. 4.26×10-5 g/mL
D. 4.26×10-2 g/mL
E.  None of the above 25

Mass balance for this system

CoctVoct+CwVw=Mtotal

By definition for TCE Kow=Coct/Cw

Coct=KowCw

The mass balance for this system becomes

KowCw Voct+CwVw=Mtotal
Cw= Mtotal/( KowVoct+Vw)=0.5g/(60mL×102.29+40mL)=
=4.26×10-5 g/mL
Similarly Coct=8.30×10-3 g/mL

26

3
 Soil/sediment sorption coefficient Koc

§  The organic component of soil can retain organic

chemicals
§  The distribution of organic chemicals between water
and soil is described by soil sorption coefficient Koc
Organic carbon component in soil

K OC (L / kg soil organic carbon) =

Soil carbon Csoilcarbon (mg / kg soil organic carbon)
Koc =
Cw (mg / L)
water
27

Soil organic fraction foc

§  foc is the fraction of organic carbon in soil or
sediment.
§  For example, a soil has fraction of organic carbon
equal to 0.5% means that foc=0.005
§  Total soil-water distribution coefficient
Ctotalsoil
K= = K oc f oc
Cw
Ctotalsoil = K oc f ocCw
Ctotalsoil
Cw =
K oc f oc
28

4
Anthracene has contaminated harbor sediments,
and the solid portion of sediments is in equilibrium
with the pore water. If the organic carbon content
of sediments is 5% and the solid sediments
anthracene concentration is 50 µg/kg sediment,
what is the concentration of anthracene in pore
water at equilibrium (Q7)? Given Koc for
anthracene = 104.11 (cm3/g)
A.  0.078µg/L
B.  0.78 µg/L
C.  7.8 µg/L
D.  78 µg/L
E.  None of the above 29

Ctotalsoil
K= = K oc f oc
Cw
µg kg Sediment
50 × 0.001
Ctotalsoil kg Sediment gSediment
Cw = = 3
= 0.078µ g / L
K oc f oc 4.11 cm 0.001L gOC
10 × × 0.05
gOC cm3 gSediment

31

5
 Atrazine is a herbicide widely used for corn and
is a common groundwater pollutant in the corn-
producing regions of the US. The logKoc for
atrazine is 2.52. Calculate the fraction of total
atrazine that will be sorbed to the soil given
that the soil has an OC content of 2.5% (Q8).
Each cubic cm of soil (soil+water) contains 0.75
g of soil particles. The porosity of the soil is 0.4.
It means that 1 cm3 of soil has 0.6cm3 soil and
0.4cm3 void space to be filled with water.

A. 94%; B. 10%; C. 6%; D. 9.4%; E. 4% 32

⎛ g ⎞ ⎛ g ⎞
Total atrazine = C w ⎜ ⎟ × Vw (mL)+Csoil ⎜ ⎟ × M soil ( gsoil )
⎝ mL ⎠ ⎝ gsoil ⎠
⎛ g ⎞ ⎛ mL ⎞ ⎛ gOC ⎞ ⎛ g ⎞
Csoil ⎜ ⎟ = K OC ⎜ ⎟ f oc ⎜ ⎟ Cw ⎜ ⎟
⎝ gsoil ⎠ ⎝ gOC ⎠ ⎝ gsoil ⎠ ⎝ mL ⎠
⎛ mL ⎞ ⎛ L ⎞
Note K OC ⎜ ⎟ = K OC ⎜ ⎟
⎝ gOC ⎠ ⎝ kgOC ⎠
Total atrazine = C w × 0.4+K OC f oc C w × 0.75 =
Csoil × M soil K OC f oc C w × M soil 0.75 × K OC f oc
= =
Total atrazine C w × 0.4+K OC f oc C w × 0.75 0.4+K OC f oc × 0.75
102.52 × 0.025 × 0.75
= = 0.94
0.4 + 102.52 × 0.025 × 0.75
33

6
 Bioconcentration factor
§  Bioconcentration factor (BCF) is the Ratio of a chemical’s
concentration in the tissue of an aquatic organism to its
concentration in water (reported as BCF L/kg).
§  BCF is used to characterize the magnification of
concentrations through the food chain
§  High values of BCF indicate that a living organism will tend
to extract a material from an aqueous phase, such as
ingested water or blood, and concentrate it in lipid tissues
(e.g., fats). Thus, high values of BCF can be cause for
concern.

Cbiota (mg / kg biota)

BCF ( L / kg biota) =
Cw (mg / L) Biota
BCF
Cbiota = BCF × Cw
water
34

Review: Partitioning
§  Name important partitioning processes.
§  What is the key parameter that characterize
each partitioning process?
§  What is one key assumption that is used for
calculating these parameters?
§  How to calculate concentration of pollutants,
which partition into different media?

35