One important criterion in the development of an energetic material is an assessment of its potential environmental impact. During production, waste streams generated may contain small amounts of the energetic material. Knowing how this material may partition in the environment is beneficial to development of waste treatment technologies. Physicochemical parameters define how this partitioning will occur. While these parameters can be experimentally determined once suitable amounts of the energetic material are available for testing, the ability to predict these important properties using the structure of the energetic material will provide a means for assessing their environmental impact during the preliminary development stage. In this work, the chemical structures of six energetic materials are used to estimate their physicochemical parameters. These energetic materials have been identified by researchers at CERL as materials under consideration as energetics in short-term development or longer-term development, and include dinitroanisole (DNAN), n-methyl-p-nitroaniline (MNA), nitro-triazolene (NTO), triaminotrinitrobenzene (TATB), dinitro pyrazole (DNP) and m-trinitro imidazole (MTNI). Aqueous solubility as a function of temperature, octanol-water partition coefficient and Henry's constant are predicted and used to assess the potential viability of commonly employed wastewater treatment technologies. Development of a QSPR/QSAR relating the structure of the energetic material to potentially effective treatment technologies is discussed.