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EC number: 219-775-3 | CAS number: 2528-61-2
Henry's Law constant
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound: From the water surface, the substance will rapidly evaporate into the atmosphere.
Hydrolysis product: From the water surface, the substance will not evaporate into the atmosphere.
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 substance (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
No experimental data are available. Therefore, the Henry's Law constant (HLC) is assessed based on calculated data:
The bond estimation method of HENRYWIN v3.20 (EPISuite v 4.11) estimated a HLC of the parent compound heptanoyl chloride (CAS 2528 -61 -2) of 278 Pa*m³/mol (BASF SE, 2022). This estimate refers to the uncharged molecule. The substance is completely within the applicability domain of the model.
Based on the calculated data, the substance is expected to rapidly evaporate from the water surface into the atmosphere. However, the substance rapidly decomposes in water and forms HCl (CAS 7647-01-0) and heptanoic acid (CAS111 -14 -8). Therefore, the model calculation may be of low relevance.
The HLC for the hydrolysis product CAS 111 -14 -8 was calculated to be 0.229 Pa*m³/mol (HENRYWIN v3.20, EPISuite v 4.11, BASF SE, 2022).This estimates refer to the uncharged molecule. The substances are completely within the applicability domain of the model.
Based on the calculated data, the substance is not expected to evaporate from the water surface into the atmosphere.
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