| n activity coefficient basis for environmental property estimation requires the solution of partitioning and phase equilibrium equations, and the UNIFAC activity coefficient model has an attractive group contribution foundation for such calculations. A revised UNIFAC binary interaction parameter set (Global UNIFAC) is introduced in this research and compared to other structure-based models found in the literature. The new parameter set is specifically applicable to dilute aqueous systems where the solute activity coefficient has a value above about 1,000.;Partitioning calculations using the new model have been performed to generate estimates of Henry's constant, aqueous solubility, and octanol-water partition coefficient (i.e.,... |
