Registration Dossier
Registration Dossier
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EC number: 601-238-3 | CAS number: 113163-37-4
Henry's Law constant
Administrative data
Link to relevant study record(s)
Description of key information
The QSAR determination of the Henry's Law Constant the two representative structures of the substance using the model HENRYWIN included in the Estimation Program Interface (EPI) Suite v4.11 revealed values of 2.27*10-11 and 8.12*10-15 Pa*m³/mole at 25°C for the unaffected molecules of the substances as any decomposition (e.g. hydrolysis) of the substances are not taken into account by the program (Currenta, 2017).
Key value for chemical safety assessment
- Henry's law constant (H) (in Pa m³/mol):
- 0
- at the temperature of:
- 25 °C
Additional information
The higher value was chosen as a worst-case.
The Henry’s law constants (HLC) of 7.7043*10-5 (a) and 9.2863*10-5 Pa*m³/mole (b) were directly calculated as a ratio of the vapour pressure (VP, 0.00104 Pa) to the water solubility (c, 5000 mg/L), which are both experimentally determined at 20 °C. The different molecular weights of 370.40 g/mole of structure a and 446.46 g/mole for structure b were taken into account.
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