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Environmental context Poly- and perfluorinated alkyl substances (PFASs) include a wide range of individual compounds that are used in many consumer products, but only a few physicochemical property data are available for these chemicals. Here we provide estimates of physicochemical properties (vapour pressure, water solubility, etc.) of 130 individual PFASs derived with a quantum-chemical model. Our results provide insight into the effect of molecular structure on the properties of PFASs and a basis for estimating the environmental partitioning and fate of PFASs. Abstract Recently, there has been concern about the presence of poly- and perfluorinated alkyl substances (PFASs) in the environment, biota and humans. However, lack of physicochemical data has limited the application of environmental fate models to understand the environmental distribution and ultimate fate of PFASs. We employ the …