Registration Dossier
Registration Dossier
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EC number: 288-306-2 | CAS number: 85711-46-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
The adsorption potential of the single components is highly dependant on the environmental pH value. At pH values of 4 the majority of the components are present as uncharged molecules and expected to have a higher potential to bind to soil. However, at pH values >= 7 the components are mostly present in their negatively charged form. Therefore, the potential to bind to sediment and soil is expected to decrease.
Key value for chemical safety assessment
Additional information
The calculated pKa values of around 4.74 (SPARC v4.6 2012) for representative components indicates that these components will exist primarily as anions in the environment (pH 4 to 9). In contrast to positively charged cations which generally adsorb stronger to sediment and soils containing organic carbon and clay than their neutral counterparts, anions are expected to adsorb to a lesser extent to soil, sediment and humic acids because these are negatively charged as well. Regarding the charged molecules at pH 7 the log Koc values were estimated to be around 3.6 following the method of Franco & Trapp (2008) and using the specific pKa (from SPARC v4.6 calculation).
The results are summarized in the following table.
| SMILES | Input parameter | Corrected Koc (logKoc) | |||
| logKow* | pKa** | pH 4 | pH 7 | pH 9 | |
| CCCCCCCCCCCCCCCCCC(=O)(O) | 7.94 | 4.75 | 239134 (5.38) | 5723 (3.76) | 315 (2.50) |
| CCCCCCCCC=CCCCCCCCC(=O)(O) | 7.73 | 4.74 | 183999 (5.26) | 4359 (3.64) | 288 (2.46) |
| C(CCC(=O)(O))CCCCC1C=CC(CCCCCC)C2C(=O)OC(=O)C12 | 7.45 | 4.74 | 129904 (5.11) | 3132 (3.50) | 258 (2.41) |
| C(CCC(=O)(O))CCCCC1CCC(CCCCCC)C2C(=O)OC(=O)C12 | 7.66 | 4.74 | 168662 (5.23) | 4012 (3.60) | 280 (2.45) |
* KOWWIN v1.68 estimation for the uncharged molecule
** pKa from SPARC v4.6 estimation
The data refer to the charged molecules.
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