(716g) Prediction of Physicochemical Properties of Energetic Materials

In order to maintain environmental compliance and mission readiness of the Army industrial base, it is necessary to assess the environmental impacts of munitions compounds. Informed decisions on development of waste treatment technologies can be made by close examination of physical properties of the munitions compounds. It is possible to hypothesize how these materials will affect the environment and make possible more efficient methods of preventing hazardous effects upon the environment.

Physicochemical properties such as solubility, octanol-water partition coefficient (k_ow), Henry's Law Constant (k_H), organic carbon adsorption (k_oc), bioconcentration factors (BCF), aquatic toxicity (LC50), dermal permeability coefficient (K_p), the hydrolysis rate constant, biodegradation probability, boiling point (BP), vapor pressure (VP), and melting point (MP) are estimated using the Estimation Programs Interface (EPI) Suite.⁽¹⁾ Predictions are carried out for the energetic materials dinitroanisole (DNAN), n-methyl-p-nitroaniline (MNA), nitro-triazolene (NTO), triaminotrinitrobenzene (TATB), cyclotetramethylene-tetranitramine (HMX), cyclotrimethylenetrinitramine (RDX) and trinitrotoluene (TNT). The EPI suite requires only the chemical structure or the Chemical Abstracts Service (CAS) number to estimate the properties. Results of the EPI suite predictions of the physical properties of the above munitions compounds and comparisons with the available literature values will be presented.

Reference:

1. http://www.epa.gov/oppt/exposure/pubs/episuite.htm