1,5-dimethyl-1-vinylhex-4-enyl isobutyrate

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

19 May - 02 August, 2014

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: A modern GLP study conducted according the appropriate guidelines.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2014

Report date:

2014

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Test material

Test material information

Constituent 1

Reference substance name:

1,5-dimethyl-1-vinylhex-4-enyl isobutyrate

EC Number:

201-108-2

EC Name:

1,5-dimethyl-1-vinylhex-4-enyl isobutyrate

Cas Number:

78-35-3

Molecular formula:

C14H24O2

IUPAC Name:

1,5-dimethyl-1-vinylhex-4-enyl isobutyrate

impurity 1

Reference substance name:

Unknown impurities

Molecular formula:

not applicable

IUPAC Name:

Unknown impurities

Test material form:

liquid

Details on test material:

Commercial name: Linalyl isobutyrate
Chemical name: 3,7-dimethylocta-1,6-dien-3-yl isobutyrate
Empirical formula: C14H24O2
Molecular weight: 224.4 g/mol
EC No.: 201-108-2
CAS No.: 78-35-3
Appearance/physical state: clear colorless liquid

Results and discussion

Water solubility

Key result

Water solubility:

3.47 mg/L

Temp.:

20 °C

Remarks on result:

other: Short-term evaluation using reduced saturation periods of 1 to 3 hours to minimise hydrolysis/degradation products contributing to the total sample response.

Details on results:

Water Solubility was in the range 1.55 x 10-3 to 2.79 x 10-3 g/L of solution for the parent test item at 20.0 ± 0.5 ºC , using a flask method with standardized saturation and re-equilibration times. However, the test item was identified to significantly degrade/hydrolyze in the presence of water, with an accumulation of hydrolysis/degradation products contributing to the total sample response on analysis.
A short-term evaluation of water solubility using reduced saturation time periods of 1 to 3 hours and a re-equilibration period of only 1 hour resulted in a predominantly parent test item response on analysis. The concentration of the parent test item in solution was in the range 2.18 x 10-3 to 3.58 x 10-3 g/L of solution at 20.0 ± 0.5 ºC, with a possible saturation plateau obtained for the first two samples, prepared using initial saturation periods of 1 and 2 hours. These two samples resulted in a mean concentration of 3.47 x 10-3 g/L of solution at 20.0 ± 0.5 ºC (individual samples concentrations were 3.36 x 10-3 and 3.58 x 10-3 g/L respectively).
Due to the hydrolysis of this test item in water, the short-term evaluation result of 3.47 x 10-3 g/L of solution at 20.0 ± 0.5 ºC was considered to most appropriately describe the water solubility of the parent test item.

Any other information on results incl. tables

No further data

Applicant's summary and conclusion

Conclusions:

The water solubility of Linalyl isobutyrate was in the range 1.55 x 10-3 to 2.79 x 10-3 g/L of solution for the parent test item at 20.0 ± 0.5 ºC using standardized saturation and re-equilibration times
Due to the hydrolysis of this test item in water, the short-term evaluation result of 3.47 x 10-3 g/L of solution at 20.0 ± 0.5 ºC was considered to most appropriately describe the water solubility of the parent test item.

Executive summary:

The water solubility of the parent test item has been determined to be in the range 1.55 x 10-3 to 2.79 x 10-3 g/L of solution at 20.0 ± 0.5 ºC under the standardized saturation and re-equilibration times presented in the method guidelines. However, the test item was identified to significantly degrade/hydrolyze in the presence of water, with an accumulation of hydrolysis/degradation products contributing significantly to the total sample response on analysis. A short-term evaluation of water solubility using reduced saturation time periods of 1 to 3 hours and a re-equilibration period of only 1 hour resulted in a predominantly parent test item response on analysis. The concentration of the parent test item in solution was in the range 2.18 x 10-3 to 3.58 x 10-3 g/L of solution at 20.0 ± 0.5 ºC, with a possible saturation plateau obtained for the first two samples, prepared using initial saturation periods of 1 and 2 hours. These two samples resulted in a mean concentration of 3.47 x 10-3 g/L of solution at 20.0 ± 0.5 ºC (individual samples concentrations were 3.36 x 10-3 and 3.58 x 10-3 g/L). Due to the hydrolysis of this test item in water, the short-term evaluation result of 3.47 x 10-3 g/L of solution at 20.0 ± 0.5 ºC was considered to most appropriately describe the water solubility of the parent test item.