Registration Dossier
Registration Dossier
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EC number: 201-194-1 | CAS number: 79-30-1
Henry's Law constant
Administrative data
Link to relevant study record(s)
Description of key information
Parent compound isobutyryl chloride: The substance will rapidly evaporate from the water surface into the atmosphere.
Hydrolysis product isobutyric acid: The substance will not evaporate from the water surface 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
- Henry's law constant (H) (in Pa m³/mol):
- 0.09
- at the temperature of:
- 25 °C
Additional information
Parent compound isobutyryl chloride:
The bond estimation method gives a value of 1.19 E+02 Pa*m³/mol (HENRYWIN Program, v3.20; EPI Suite v4.10; BASF SE, 2011), which is representative for the uncharged molecule. Based on the results of the EPI Suite calculation the substance will rapidly evaporate from the water surface into the atmosphere.
Isobutyryl chloride (CAS 79 -30 -1) rapidly decomposes in water and forms HCl (CAS 7647 -01 -0) and isobutyric acid (CAS 79 -31 -2).
Therefore, the model calculation may be of low relevance.
Hydrolysis product isobutyric acid:
For isobutyric acid, a Henry's law constant of 8.85E-7 atm m³/mol equivalent to 0.0897 Pa*m³/mol was determined in a study using equilibrium partial pressure measurements over aqueous solutions at 298.15 K (25°C) (Khan, 1992).
In addition the bond estimation method gives a similar value of 0.0978 Pa*m³/mol (HENRYWIN Program, v3.20; EPI Suite v4.10; BASF SE, 2011), which is representative for the uncharged molecule. At environmental conditions the molecule is expected to be ionised, therefore a pH-corrected HLC was calculated according to the REACH Guidance document (2008). The resulting Henry's Law constant was 0.000511Pa*m³/mol at pH 7 (BASF, 2011).
Based on the determined HLC, the substance will not evaporate from the water surface into the atmosphere.
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