Registration Dossier
Registration Dossier
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EC number: 253-168-4 | CAS number: 36727-29-4
Phototransformation in air
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound 3,5,5-trimethylhexanoyl chloride: After evaporation or exposure to air, the substance will be slowly degraded by photochemical processes. This estimation refers to dry air. In mist, rain, droplets and aerosols hydrolysis will be the major fate process in air due to the short half-life in aqueous solutions.
Hydrolysis product 3,5,5-trimethylhexanoic acid: After evaporation or exposure to air, the substance will be slowly degraded by photochemical processes.
Key value for chemical safety assessment
Additional information
QSAR-disclaimer
In Article 13 of Regulation (EC) No 1907/2006, it is laid down that information on intrinsic properties of substances may be generated by means other than tests, provided that the conditions set out in Annex XI (of the same Regulation) are met.
According to Annex XI of Regulation (EC) No 1907/2006 (Q)SAR results can be used if (1) the scientific validity of the (Q)SAR model has been established, (2) the substance falls within the applicability domain of the (Q)SAR model, (3) the results are adequate for the purpose of classification and labeling and/or risk assessment and (4) adequate and reliable documentation of the applied method is provided.
For the assessment of 3,5,5-trimethylhexanoyl chloride and the hydrolysis product 3,5,5-trimethylhexanoic acid (CAS 3302-10-1) (Q)SAR results were used for phototransformation in air. The criteria listed in Annex XI of Regulation (EC) No 1907/2006 are considered to be adequately fulfilled and therefore the endpoint(s) sufficiently covered and suitable for risk assessment.
Therefore, further experimental studies on phototransformation in air are not provided.
Assessment:
Parent compound 3,5,5-trimethylhexanoyl chloride:
The phototransformation in air was assessed by a QSAR calculation with AOPWIN v1.92, implemented in EPISuite v4.11. Based on an estimated OH radical rate constant of 11.47 E-12 cm3/(molecule*sec), the half-life of 3,5,5 -trimethylhexanoyl chloride was calculated to be 1.4 days (test conditions: sensitiser for indirect photolysis: OH; 0.5 E06 OH/cm3, 24 -h d) (BASF SE, 2021). The substance is within the applicability domain of the model. Based on the EPISuite calculation the substance will be slowly degraded by photochemical processes after evaporation or exposure to air.
This estimation refers to dry air. In mist, rain, droplets and aerosols, hydrolysis will be the major fate process of the substance due to the short half-life in aqueous solution.
Hydrolysis product 3,5,5 -trimethylhexanoic acid:
The phototransformation in air was assessed by a QSAR calculation with AOPWIN v1.92, implemented in EPISuite v4.11. Based on an estimated OH-radical rate constant of 6.40 E-12 cm3/(molecule*sec), a half-life of 2.5 days was calculated for the photochemical degradation by OH-radicals (test conditions: sensitiser for indirect photolysis: OH; 0.5 E06 OH/cm3, 24 -h d) (BASF SE, 2021). The substance is within the applicability domain of the model. Based on the EPI Suite calculation the substance will be slowly degraded by photochemical processes after evaporation or exposure to air.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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