Registration Dossier
Registration Dossier
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EC number: 219-775-3 | CAS number: 2528-61-2
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound and hydrolysis product heptanoic acid: Adsorption to solid soil phase is not expected.
Key value for chemical safety assessment
Additional information
Parent compound heptanoyl chloride:
Experimental data for the adsorption potential of heptanoyl chloride are not available and not required as the substance has a low log Kow (Regulation EC no. 1907/2006 Annex IX, Section 9.3.1, Column 2).
However, the adsorption potential of heptanoyl chloride (CAS 2528 -61 -2) was calculated using EPI Suite v.4.11. The estimates for the uncharged molecule using the MCI of the KOCWIN v2.00 module. The MCI method determined a log Koc of 1.32. The substance was within the AD of the model.
Heptanoyl chloride (CAS 2528 -61 -2) rapidly decomposes in water and forms HCl (CAS 7647 -01 -0) and heptanoic acid (CAS 111 -14 -8).
Therefore, the model calculation may be of low relevanc
Based on the MCI method, it can be concluded that adsorption to solid soil phase is not expected.
Hydrolysis compound heptanoic acid:
Based on the substances’ pKa, heptanoic acid is present in its anionic form under environmentally relevant conditions.Anions generally do not adsorb stronger to soils containing organic carbon and clay than their neutral counterparts. However, the adsorption coefficient was additionally calculated according to Franco & Trapp (2008, 2009, 2010) to correct for the charged molecule at pH 5, 7, and 8. This pH range is representative for 98% of the European soils. The method is based on the dissociation constant pKa and the log Kow for the uncharged molecule. The resulting log Koc at pH 7 is 1.83 for the heptanoic acid. The substance is within the applicability domain of the model.
It can be concluded that adsorption of the heptynoyl chloride and its hydrolysis products to the solid soil phase are not to be expected.
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