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Environmental fate & pathways

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ADSORPTION / DESORPTION

The adsorption / desorption potential of BAB Acid, CAS number 68608 -88 -8, EC Number 271 -807 -5, was estimated using KOCWIN v2.00, [EPI Suite version 4.11]

The following SMILES string for Benzenesulfonic acid, mono-C11-13-branched alkyl derivs. was used as input to the model:

OS(=O)(=O)c1ccc(cc1)CC(C)CC(C)CC(C)CCC

The adsorption / desporttion coefficients for Benzenesulfonic acid, mono-C11-13-branched alkyl derivs.were estimated using KOCWIN QSAR to be :-

Koc: 8448 L/kg (MCI method)

Log Koc: 3.93 (MCI method)

Koc: 42.42 L/kg (Kow method)

Log Koc: 1.63 (Kow method)

The study has been assigned a reliability score of 2 in accordance with the criteria for assessing data quality set forth by Klimisch et al. (1997).

AIR-WATER PARTITIONING

The Henry's Law Constant (HLC) value for BAB acid has been calculated using the US EPA QSAR model EPI Suite (HenryWin V3.20)

The following SMILES string for Benzenesulfonic acid, mono-C11-13-branched alkyl derivs. was used as input into the HenryWin v3.20 QSAR model:

OS(=O)(=O)c1ccc(cc1)CC(C)CC(C)CC(C)CCC

The estimated values for Henry's law constant of BAB acid at 25 °C using the bond estimation method are 6.27 x 10 -8 atm m3/mol, 6.35 x 10 -3 Pa m3/mol or 2.56 x 10 -6 [dimensionless value].