Fugacity Calculations Using Estimated Physicochemical Properties

Abstract

Fugacity calculations according to Mackay and Paterson have been performed for a set of 114 chemicals. Calculations using experimental input parameters and calculations based on estimated parameters are comparatively presented. It is shown that estimated parameters are useful for an estimation of environmental distribution provided the estimation methods are chosen carefully and experimental melting points as well as boiling points are available. Estimation methods for vapour pressure and water solubility need further development.

Key Words:

• fugacity
• vapour pressure
• water solubility
• Henry's law constant