Registration Dossier
Registration Dossier
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EC number: 224-388-8 | CAS number: 4337-75-1
Endpoint summary
Administrative data
Description of key information
Additional information
ADSORPTION / DESORPTION
The adsorption / desorption potential of SMLT, CAS number 4337-75-1, EC Number 224-388-8, was estimated using KOCWIN v2.00, [EPI Suite version 4.11]
The following SMILES string for SMLT was used as input to the model:
O=C(N(CCS(=O)([O-])=O)C)CCCCCCCCCCC.[Na+]
The adsorption / desporttion coefficients for SMLT were estimated using KOCWIN QSAR to be :-
Koc: 194 L/kg (MCI method)
Log Koc: 2.29 (MCI method)
Koc: 1.56 L/kg (Kow method)
Log Koc: 0.18 (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 SMLT has been calculated using the US EPA QSAR model EPI Suite (HenryWin V3.20)
A SMILES notation for SMLT was generated using Chemical Drawing Software (ChemDraw Professional v15.0.0.106) and entered directly into the HenryWin v3.20 QSAR model as:
O=C(N(CCS(=O)([O-])=O)C)CCCCCCCCCCC.[Na+]
The estimated values for Henry's law constant of SMLT at 25 °C using the bond estimation method are 2.09 x 10 -13 atm m3/mol, 2.12 x 10 -8 Pa m3/mol or 8.54 x 10 -12 [dimensionless value].
Using a QSAR predicted HLC value of 2.12 x 10-8 Pa m3/mol, a Kair-water (Kaw) partition coefficient value of 8.4E-12 [dimensionless] is calculated, indicating that SMLT volatilisation from water is not a significant environmental fate/partitioning process for the substance.
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