5-methylhexan-2-one

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

Study period:

2019-01-14, recalculated using the new model 06 OCT 2022

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:

1. SOFTWARE
OECD QSAR toolbox v4.5, EPI Suite v4.11

2. MODEL (incl. version number)
HENRYWIN v3.21

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model estimates the HLC for the uncharged molecule at 25 °C. This information is not required under REACH, but can be used in environmental exposure assessment regarding environmental fate (see also attached QPRF).
- See attached QPRF for reliability assessment.

Guideline:

other: ECHA Guidance R.6

Principles of method if other than guideline:

The distribution of 5-methylhexan-2-one between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the active substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: SRC HENRYWIN Program v3.21: Bond estimation method)

GLP compliance:

no

Remarks:

Not applicable (QSAR calculation)

Specific details on test material used for the study:

CC(C)CCC(C)=O

H:

19.2 Pa m³/mol

Temp.:

25 °C

Conclusions:

QSAR calculation (Bond Method): H = 1.56E+1 Pa m3/mole
QSAR calcuation (Group Method): H = 1.92E+1 Pa m3/mole

Executive summary:

The distribution of 5 -methylhexan-2 -one between aqueous solutions and air was determined by calculation. The Henry´s Law Constant of the substance was calculated based on QSAR methods using the computer program from US-EPA (EPIWIN software: HENRYWIN Program v3.21):

QSAR calculation (Bond Method): H = 1.56E+1 Pa m3/mole

QSAR calcuation (Group Method): H = 1.92E+1 Pa m3/mole

Description of key information

The Henry's law constant of test item was calculated to be 19.2 Pa*m³/mole using the US- EPA software HENRYWIN v3.21 Bond method. The prediction was in the applicability domain of the model.

Key value for chemical safety assessment

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

19.2

at the temperature of:

25 °C

Additional information

The bond estimation method gives a value of 19.2 Pa*m³/mol (HENRYWIN Program, v3.20; EPI Suite v4.11), which is representative for the uncharged molecule.

The substance is within the applicability domain of the model.