Criterion 1: "Maximum Heat of Decomposition"

In a violent decomposition of an explosive substance, all the energy released originates from the material itself. The decomposition products from the explosion are those that are possible from the inherent atomic makeup of the material. CHETAH searches its database for products which maximize the enthalpy of decomposition and which contain ONLY those atoms that are in the compound (or mixture). Generally, the species that it chooses are small, stable compounds such as water, graphite, CO2, etc. The decomposition products selected are listed in the ERE output report. It has been shown in the development work of ASTM Committee E-27 that this calculated energy is highly correlated with the experimentally determined tendency of a material to propagate a deflagration or detonation. This is considered the single most reliable criterion. CHETAH assigns a "HIGH" rating when the calculated maximum heat of decomposition is more exothermic than 700 cal/g (2929 J/g). This is a conservative break point.

Criterion 2: "Fuel Value - Heat of Decomposition" This criterion is a two dimensional

correlation which relates the difference between the maximum heat of decomposition (criterion 1) and the heat of combustion (fuel value) to the maximum heat. The basis for this correlation is the following. One might consider that the absolute maximum heat available from any substance is its heat of combustion. Thus, if a material has a Maximum Heat of Decomposition, which approaches the material's combustion heat, it would be more likely to be Plosive. For highly oxidized materials (e.g. water) the maximum decomposition heat and the combustion heat are the same (zero in this example). Thus, this criterion has a scale that weights the calculated difference according to the exothermicity of the decomposition heat.

Criterion 3: "Oxygen Balance"

This criterion was originally proposed by Lothrop and Handrick in the 1940's (8). The basic concept is that compounds, which contain just enough oxygen to convert the material to its normal stable oxidation products, are inherently more dangerous than those that contain too much or too little oxygen. For every 100 grams of reactant, the oxygen balance is the weight percent of oxygen needed, or in excess, relative to that required for complete combustion. The oxygen balance is positive if the molecule contains an excess of oxygen for complete combustion and negative if there is an insufficient amount. Experience has shown that the Oxygen Balance criterion is useful only for CHNO compounds, i.e., for compounds composed only of the elements C, H, N, and O. However the calculation reported in CHETAH is the weight of Oxygen available in the composition minus the weight of Oxygen required for complete combustion, divided by the weight of the initial composition. All elements are included in the calculation, no t just C, H, N and O.

If the oxygen balance is more positive than 240.0 or more negative than 160.0, the energy hazard potential is rated as low. If the oxygen balance is between +240.0 and +120.0 or 160.0 and 80.0, the energy hazard potential is rated as medium. If the oxygen balance is between 80.0 and +120.0, the energy hazard potential is rated as high. NOTE: This criterion was developed to rate the explosive power of very high- ener gy materials (organic nitro compounds for example) and can sometimes lead to obviously erroneous ratings for certain types of molecules. The oxygen balance may be incorrectly given as high for molecules like water or carbon dioxide that have perfect oxygen balance. Also, low molecular weight organic acids may also be misclassified due to their relatively high oxygen content.

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Criterion 4: "CHETAH ERE Criterion 4"

"CHETAH ERE Criterion 4" calculates a value, y, defined as: y = 10 (M2 W/n) where, M is the "Maximum Heat of Decomposition" (criterion 1), W is the weight of the composition in grams, and n is the number of moles of atoms in the composition. If y is greater 2 than 110 (kcal /mol.g), the energy hazard potential is rated as "HIGH".

Criterion 5: "Over-all Energy Release Potential"

This criterion combines the four individual criteria and the number of peroxide bonds into a single "HIGH" or "LOW" rating. This over-all criterion is known to be one of the most accurate for the classification of substances for their ability to be plosive and eliminates the ambiguity which sometimes arises when the four individual criteria give different ratings (e.g. "HIGH", "LOW", "MEDIUM"). The weights assigned to the individual criteria were derived by members of ASTM Committee E-27, using sophisticated pattern recognition techniques (linear discriminant analysis) with a large database of impact-tested materials. Details can be found in reference (7).

Criterion 6: Net Plosive Density

The Plosive Density is calculated as outlined by Seaton (7). Basically, the method calculates a sum of so-called plosive weights that are assigned to individual Benson groups. Also, some groups are known to increase the plosive nature (i.e. the tendency to propagate an explosion) of a material if they are present with other groups. Thus, there is an auxoplosive weight that is added. The entire sum of plosive and auxoplosive weights is divided by the molecular weight of the mixture to provide a plosive density. If this value exceeds the threshold (0.265), the material is classified as plosive. Users should be aware that this method is believed to be quite reliable when it makes a positive decision, i.e., when the material is classified as plosive. If the threshold plosive density is not exceeded, the program will print a statement Cannot Be Determined and the user should rely on the other ERE criteria. Note also that in this version, most molecules in the Whole Molecule databank DO NOT currently have any plosive weights associated with them. The user is thus advised not to use, whenever possible, molecules from the databank for ERE runs. For the method of Criterion 6, it is necessary to construct the molecule from Benson Groups.

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