Registration Dossier
Registration Dossier
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EC number: 205-527-1 | CAS number: 142-19-8
Adsorption / desorption
Administrative data
Link to relevant study record(s)
Description of key information
The log Koc value was predicted with the program KOCWIN and with three QSPR methods. The log Koc = 2.986 indicates that the substance has low mobility in soil and sediment according to the classification scheme of McCall et al. (1981).
Key value for chemical safety assessment
- Koc at 20 °C:
- 968.3
Additional information
Discussion of results
As no single computational model could be identified which would fit completely to this task, the Koc of allyl heptanoate eventually was being calculated from the geometric mean of the data generated by five individual QSPR approaches.The five different ways of QSPR computations mostly were based on the experimentally derived log Kow of the test item of 3.97.
Method |
Log KOC |
PCKOCWIN MCI |
2.331 |
PCKOCWIN log KOW |
3.055 |
Gerstl method |
3.359 |
Sabljic and Güsten (esters) |
2.995 |
Sabljic and Güsten (mainly hydrophobic) |
3.316 |
Geometric mean |
2.986 |
The resulting geometric mean of log Koc = 2.986 (Koc = 968.3 L/kg) is considered as valid as it is being supported by several different QSPR approaches. It is proposed to use the predicted value for the adsorption coefficient of log Koc = 2.986 in the chemical safety assessment.
The substance is considered to have "low mobility" in sediments and soil (McCall 1981).
Waiving of further adsorption/desorption studies
As the substance is readily biodegradable fulfilling the 10-day window, further testing of adsorption/desorption of the substance is not necessary according to Regulation (EC) No 1907/2006, Annex VIII, column 2.
[LogKoc: 2.986]
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