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EC number: 205-498-5 | CAS number: 141-75-3
Henry's Law constant
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound butyryl chloride (CAS 141-75-3): From the water surface
the substance will rapidly evaporate into the atmosphere.
Hydrolysis product butyric acid (CAS 107-92-6): From the water surface
the substance will not evaporate into the atmosphere.
However, the assessment of the volatility of the parent compound may be
of low relevance due to the rapid hydrolysis of the acid chloride in
aqueous solutions.
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 the parent compound butyryl chloride (CAS 141-75-3) and its hydrolysis product butyric acid (CAS 107-92-6) (Q)SAR results were used for the estimation of the Henry’s Law constant. 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 the Henry’s Law Constant are not provided.
Assessment
Parent compound butyryl
chloride (CAS 141-75-3):
The Henry´s law constant of butyryl chloride was estimated to be 119 Pa*m3/mol (HENRYWIN v3.20; EPI Suite v4.11; BASF SE, 2022) for the uncharged molecule.
Based on this result the substance will rapidly evaporate from the water surface into the atmosphere.
Butyryl chloride (CAS 141-75-3) rapidly decomposes in water and forms
HCl (CAS 7647-01-0) and butyric acid (CAS 107-92-6).
Therefore, the model calculation may be of low relevance.
Hydrolysis product butyric acid
(CAS 107-92-6):
The Henry´s law constant of butyric acid was estimated to be 0.0978 Pa*m³/mol (HENRYWIN v3.20; EPI Suite v4.11; BASF SE, 2022) for the uncharged molecule.
Based on this result the substance will not evaporate from the water surface into the atmosphere.
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