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Nitroaromatic compounds (NACs) are widespread environmental contaminants, and the one-electron reduction potential (E oH) is an important parameter used in modeling their environmental fate. We have identified a method that is both accurate and efficient to predict E oH values for NACs, using gas-phase quantum mechanics (QM) calculations combined with(More)
Nitroaromatic compounds (NACs) are ubiquitous environmental contaminants and predicting their environmental fate is important. Linear free energy relationships (LFERs) have been reported relating one-electron reduction potentials (E(o)(H)) of NACs in water to their reduction rate constants (k) measured under various conditions. In a recent effort to(More)
The Henry's law constants (HLCs) for all 209 polychlorinated biphenyl (PCB) congeners were predicted at 25 degrees C using the quantum mechanical (QM) continuum solvation models COSMO-SAC and SM6, and trends were examined. COSMO-SAC HLCs were also predicted for all congeners at 4, 11, 18, and 31 degrees C. The temperature dependences of the HLCs were used(More)
High volume in situ surface water samples were collected from a tidal tributary of the Delaware Estuary using an Infiltrex sampling system equipped with a 1 μm particle filter and a XAD-2 resin column. Particulate and dissolved phase polychlorinated biphenyl (PCB) congeners were analyzed using high resolution gas chromatography/high resolution mass(More)
The soil sorption coefficient, K(OC), is an important property affecting the environmental fate of organic molecules. Difficulties associated with measuring K(OC) have led to many attempts to predict this property, but most rely on empirical descriptors for the soil phase determined from correlations with measured K(OC) data, and are thereby limited by the(More)
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