Registration Dossier
Registration Dossier
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EC number: 247-832-2 | CAS number: 26591-72-0
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
With a log Koc range from 1.21 to 3.42 an adsorption to the solid soil phase is expected.
Key value for chemical safety assessment
- Koc at 20 °C:
- 16.22
Additional information
The molecule consists of an anionic (methyl sulfate, SMILES: COS([O-])(=O)=O) as well as an cationic part (1-ethenyl-3-methyl-1H-imidazol-3-ium, SMILES: C[N+]1=CN(C=C)C=C1). The pKa-values were calculated to be 1.09 for methyl sulfate and 8.50 for 1-ethenyl-3-methyl-1H-imidazol-3-ium. The latter value indicates that the molecule will exist ionized under environmental conditions (pH from 5 to 9, as calculated by the formula % ionised = 100/(1+10(pKa - pH)). In calculations conducted according to a publication by Franco & Trapp, 2008 using the mentioned pKa values and the log Pow values of the uncharged molecule parts, a log Koc range of 1.21 and 3.42 was determined. As a worst case approach, the corrected logKoc at pH 7 of 1.21 is used for further assessment because this value leads to the lowest PNECs when applying the EPM method for the sediment and soil compartments.
[LogKoc: 1.21]
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