Evaluation of Vapor Pressure Estimation Methods for Use in Simulating the Dynamic of Atmospheric Organic Aerosols

Abstract EN

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 (Pvap) are tested against experimental data for a set of volatile organic compounds (VOC).

Pvap 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 Pvap.

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.