1,4-dimethylpiperazine

Henry's Law constant

Link to relevant study record(s)

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:

results derived from a valid (Q)SAR model and falling into its applicability domain, with limited documentation / justification

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 partition 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.