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EC number: 203-678-8 | CAS number: 109-53-5
Henry's Law constant
Administrative data
Link to relevant study record(s)
Description of key information
From the water surface, the substance will rapidly evaporate into the atmosphere.
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 1 360
- at the temperature of:
- 25 °C
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 constantThe 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:
The Henry's Law constant (HLC) was estimated using the bond estimation method of HENRYWIN v3.20 of EPI Suite v4.11 (BASF SE, 2022). The substance is within the applicability domain of the model. The HLC was calculated to be 1360 Pa*m³/mol at 25 °C. This value is supported by a HLC value based on the measured data for the substance's vapour pressure and water solubility. This method is applicable to the substance. Based on a vapour pressure of 89.7 hPa at 20 °C (see IUCLID Ch. 4.6) and a water solubility of 720 mg/L (25 °C, pH 8; see IUCLID Ch. 4.8), the HLC was calculated to be 1250 Pa*m³/mol at 20 °C (BASF SE, 2022). Both values are very similar considering the temperature difference between 20 and 25 °C.
The HENRYWIN v3.20 model also lists a value for the HLC based on the VP/WS method: 264 Pa*m³/mol at 25 °C (BASF SE, 2022). However, the model uses the data for VP and WSol from the experimental database of EPI Suite. In this case, the vapour pressure was lower, but within the same order of magnitude (79.3 hPa at 20 °C). The water solubility was significantly higher (3000 mg/L, 20 °C); thus, reducing the HLC constant. This HLC value is not considered further.
It can be concluded that the substance will evaporate rapidly from the water surface into the atmosphere.
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