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Environmental fate & pathways

Henry's Law constant

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Reference
Endpoint:
Henry's law constant
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Estimates of the Henry's Law Constant were obtained using the widely accepted EPIWin program (HenryWin v3.20).
Qualifier:
no guideline followed
Principles of method if other than guideline:
QSAR predictions were conducted using HenryWin v3.20 (2008) according to two different methods: an estimation based on the bond contribution methodology and an estimation based on the group contribution methodology.
Specific details on test material used for the study:
HenryWin is based on the chemical structure of the substance.
Input CAS: 106-58-1
Input Smiles: N(CCN(C1)C)(C1)C
Input name: Piperazine, 1,4-dimethyl-
Key result
H:
0.001 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Bond estimation method. Standard atmospheric pressure is anticipated.
Key result
H:
0 Pa m³/mol
Temp.:
25 °C
Remarks on result:
other: Group estimation method. Standard atmospheric pressure is anticipated.
Conclusions:
Using HenryWin v3.20, the Henry's Law Constant of the substance was estimated to be 1.07E-03 and 4.72E-04 Pa m³/mol based on the bond estimation method and the group estimation method, respectively. The estimated values indicate that the substance will be predominantly in the water phase.

Description of key information

The Henry's Law Constant of the substance was calculated to be 1.07E-03 and 4.72E-04 Pa m³/mol following the bond estimation method and the group estimation method, respectively (HenryWin, US EPA, 2011).

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):
0.001
at the temperature of:
25 °C

Additional information

The Henry's Law Constant (HLC) is calculated to be very low following both the bond estimation and the group estimation method indicating that the substance will predominantly partitiuon to the water phase in a two compartment system consisting of air and water. The highest calculated value was taken as a worst-case key value for the chemical safety assessment.