Thermal decomposition mechanism and kinetics of perfluorooctanoic acid (PFOA) and other perfluorinated carboxylic acids: a theoretical study

Abstract

Perfluorinated carboxylic acids (PFCAs), particularly perfluorooctanoic acid (PFOA), are broadly used for chemical synthesis and as surfactants, but they pose a serious threat to humans and wildlife because of toxicity concerns, environmental stability, and tendency to bioaccumulate. PFCA waste is commercially treated in incinerators, however, their exact degradation mechanisms are still unknown. In the present work, we report the decomposition mechanism and kinetics of straight-chain PFCAs using quantum chemistry and reaction rate theory calculations. Degradation mechanisms and associated kinetic parameters are determined for the complete series of straight-chain PFCAs from perfluorononanoi..