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EC number: 204-642-4 | CAS number: 123-68-2
Bioaccumulation: aquatic / sediment
Administrative data
Link to relevant study record(s)
Description of key information
The substance is considered as not bioaccumulative. It is proposed to use a BCF of 102.3 L/kg in the chemical safety assessment as this was the maximum predicted BCF.
Key value for chemical safety assessment
- BCF (aquatic species):
- 102.3 L/kg ww
Additional information
Experimental data on the bioconcentration factor of the substance are not available. The valid ecotoxicity studies showed that the substance is poorly soluble in test medium and disappears from the test solutions very quickly if open test vessels are used. Satisfactory recoveries of the substance are only obtained in closed flow-through systems. It is likely that the ally ester is rapidly degraded to allyl alcohol and hexanoic acid by biotic and abiotic processes in all kinds of test systems. Both degradation products have low log Kow values showing that they have no potential for bioaccumulation. In addition, allyl alcohol is volatile and therefore can evaporate from test solutions to a significant extent. The bioconcentration factor of the substance allyl hexanoate was calculated with the BCFBAF program (as of September 2010, described in Meylan et al. 1999) using a fragment based QSAR model and with a QSAR model built on the relationship between the log Kow and BCF (Veith et al. 1979. The BCFs calculated with the models were 59.2 L/kg and 102.3 L/kg. Both values are below the cut-off value of 2000 L/kg triggering classification of substances as bioaccumulative. It is concluded that the B criterion is not met for allyl hexanoate and the substance is considered as not bioaccumulative. Due to the reasons mentioned above it is considered technically not feasible and scientifically unjustified to conduct in vivo testing of the bioaccumulation of allyl hexanoate.
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