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EC number: 203-055-0 | CAS number: 102-79-4
QSAR Calculation_HENRYWIN v3.20 (EPIWIN): 2.04E-5 Pa*m³/mol at 25 °C
The distribution of BDEA between aqueous solutions and air was determined by calculation (Chemservice S.A., 2016). The Henry´s Law Constant of the substance was calculated based on QSAR methods using the EPIWIN software tool (HENRYWIN Program v3.20). HENRYWIN estimates two separate HLC values (one using the group method and one using the bond method). The bond contribution methodology splits a compound into smaller units (one atom to another atom only). The bond method includes individual hydrogen bond values; the group method does not.
Using the Bond Method of the computer program HENRYWIN from US-EPA a Henry´s Law Constant of 2.04E-5 Pa*m3*mol-1was calculated for the substance BDEA at 25 °C. The Group Method estimated a HLC of 5.95E-9 Pa*m3*mol-1for the substance at 25 °C.
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