evaluation of vapor pressure estimation methods for use in simulating the dynamic of atmospheric organic aerosols

Abstract

The modified Mackay (mM), the Grain-Watson (GW), Myrdal and Yalkovsky (MY), Lee and Kesler (LK), and Ambrose-Walton (AW) methods for estimating vapor pressures () are tested against experimental data for a set of volatile organic compounds (VOC). required to determine gas-particle partitioning of such organic compounds is used as a parameter for simulating the dynamic of atmospheric aerosols. Here, we use the structure-property relationships of VOC to estimate . The accuracy of each of the aforementioned methods is also assessed for each class of compounds (hydrocarbons, monofunctionalized, difunctionalized, and tri- and more functionalized volatile organic species). It is found that the best method for each VOC depends on its functionality.