(716f) SPARC Prediction of Physical Properties of Explosive Compounds

A new generation of military explosives, insensitive munitions, is expected to replace traditional explosives to increase the safety in manufacturing, use, and their environmental consequences. Introduction of these new insensitive explosives may result in contaminated soils and groundwater at manufacturing facilities and training areas. A proactive approach is to study their environmental behavior prior to their full scale production and introduction into service. Information on the physical properties of these compounds will facilitate estimation of their environmental consequences and to develop treatment technologies for maintaining environmental quality. ERDC-CERL has been studying the physical properties such as aqueous solubility, Henry's constant, water-octanol partition coefficients along with other thermodynamic properties for several munitions compounds. The main objective of this presentation is to evaluate SPARC model to predict physical properties of explosives compounds RDX, HMX, TATP, DADE, NTO, TATB, CL-20, DNAN, and BTAT. Both SPARC and EPA's EPI models have been used in this study. The predictions will be compared with available experimental data include vapor pressure, Henry's law constants, octanol-water partition coefficients (Kow), boiling and melting points, and solubility in water.