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SPARC GENERATED CHEMICAL PROPERTIES DATABASE FOR USE IN NATIONAL RISK ASSESSMENTS
Citation:
Long, J M., S W. Karickhoff, E J. Weber, AND W J. Jones. SPARC GENERATED CHEMICAL PROPERTIES DATABASE FOR USE IN NATIONAL RISK ASSESSMENTS. Presented at 20th Annual Society of Environmental Toxicology and Chemistry Meeting, Philadelphia, PA, November 14-18, 1999.
Description:
The SPARC (Sparc Performs Automated Reasoning in Chemistry) Model was used to provide temperature dependent algorithms used to estimate chemical properties for approximately 200 chemicals of interest to the promulgation of the Hazardous Waste Identification Rule (HWIR) . Properties included acid/base ionization, Henry?s Law Constant, Solubility, KOW, molar volume, gas diffusion, density, sorption and water diffusivity.. For consistency and technical balance, the temperature dependence of all physical/chemical process parameters was represented as log-linear functions of 1/T (i.e., linear functions on a free energy basis). For chemicals that ionize, the physical properties (at a given pH and T) were weighted over all species present.