1,3-dimethyl-3-phenylbutyl acetate

Henry's Law constant

Link to relevant study record(s)

Reference

Endpoint:

Henry's law constant

Type of information:

(Q)SAR

Adequacy of study:

key 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 adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction

Principles of method if other than guideline:

HENRYWIN estimates Henry's Law Constant (HLC) by two separate methods that yield two separate estimates. The first method is the Bond Contribution Method and the second is the Group Contribution Method. The Bond Method is able to estimate many more types of structures than the Group Method because it has a more extensive library of bond contribution values.

GLP compliance:

no

Remarks:

Not applicable

H:

1.46 Pa m³/mol

Temp.:

25 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: QSAR calculation using Group Contribution Method of HENRYWIN v 3.20. Standard pressure assumed.

H:

5.91 Pa m³/mol

Temp.:

25 °C

Atm. press.:

1 013 hPa

Remarks on result:

other: QSAR calculation using Bond Contribution Method of HENRYWIN v 3.20. Standard pressure assumed.

Conclusions:

The Henry's Law constant for the test item was estimated to be 5.91 Pa m³/mol (Bond Contribution Method) and 1.46 Pa m³/mol (Group Contribution Method) at 25 °C using HENRYWIN v3.20.

Executive summary:

The Henry's Law constant for the test item was estimated to be 5.91 Pa m³/mol (Bond Contribution Method) and 1.46 Pa m³/mol (Group Contribution Method) at 25 °C. The Henry’s Law constant were estimated using the QSAR model HENRYWIN v 3.20 available in EPI Suite. The model is considered reliable and appropriate to estimate this endpoint.

Description of key information

The Henry's Law constant for the test item was estimated to be 5.91 Pa m³/mol (Bond Contribution Method) and 1.46 Pa m³/mol (Group Contribution Method) at 25°C. 

Key value for chemical safety assessment

Henry's law constant (H) (in Pa m³/mol):

5.91

at the temperature of:

25 °C

Additional information

The Henry’s Law constant were estimated using the QSAR model HENRYWIN v 3.20 available in EPI Suite. The model is considered appropriate to use for this substance.

The Bond Method is able to estimate many more types of structures than the Group Method and was therefore considered the most suitable method to estimate the Key value.