1,4-Benzenedicarboxylic acid, 1,4-diisononyl ester

Hydrolysis

Administrative data

Endpoint:

hydrolysis

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2010-10-05

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Remarks:

(EPIWIN)

Justification for type of information:

The hydrolysis test has not been experimentally dertermined due to the test item having low solubility in aqueous media and being a complex mixture. However, the test item would be expected to hydrolyse.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2010

Report date:

2010

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: QSAR method

Version / remarks:

QSAR; Hydrowin v2.00 (©2000, US Environmental Protection Agency)

Deviations:

no

Principles of method if other than guideline:

Testing was not carried out using Method 111 of the OECD Guidelines for Testing Chemicals, 13 April 2004 , due to the test item having low solubility in aqueous media and being a complex mixture.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

1,4-Benzenedicarboxylic acid, 1,4-diisononyl ester

EC Number:

700-453-0

Cas Number:

59802-05-0

Molecular formula:

C26H42O4

IUPAC Name:

1,4-Benzenedicarboxylic acid, 1,4-diisononyl ester

Test material form:

liquid

Study design

Estimation method (if used):

The estimated half-lives at pH 7 and pH 8 for several posible isomers has been calculated using HYDROWIN v2.00 (© 2000 US Environmental Protection Agency).

Details on test conditions:

not applicable, QSAR estimation

Results and discussion

Transformation products:

not measured

Dissipation DT50 of parent compound

Key result

pH:

8

DT50:

>= 38 - <= 57 d

Type:

other: The estimated half-lives at pH 8 for several possibly isomers were predicted by using HYDROWIN v2.00 (©2000 US EPA).

Remarks on result:

other: QSAR method

Remarks:

Due to low solubility in aqueous media and the nature of the test substance as UVCB, hydrolysis was not determined experimentally, but calculated by QSAR method.

Details on results:

The main functional groups in the test item are two esters, It is well documented that esters usually hydrolyses at a steady rate under envirnmentally relevant conditions of pH and temperature. Esers usually hydrolyse more quickly in basic conditions than acidic condition, with both hydrolysing quicker than at neutral pH. The estimated half-lives at pH 7 and pH 8 for several posible isomers has been calculated using HYDROWIN v2.00 (© 2000 US Environmental Protection Agency).
The estimated half-lives at pH 7 and pH 8 using HYDROWIN v2.00 (©2000 US EPA) ranged from 255 to 573 days and 26 to 57 days, respectively. Approximately similar estimates would be expected for the other isomers as hydrolysis would occur at the same structural location for each isomer, but stearic hindrance and solubility of the leaving isomer will affect the hydrolysis rate.

Any other information on results incl. tables

Hydrocrabon isomers (C9H19)	Half-life (days)
	pH 7	pH 8
2 x n-nonyl	573	57
2x 2-methyloctyl	513	51
2x 7-methyloctyl	255	26
2 x 2,6-dimethylheptyl	513	51
2-methyloctyl and 7-methyloctyl	376	38

Approximately similar estimates would be expected for the other isomers as hydrolysis would occur at the same structural location for each isomer, but stearic hindrance and solubility of the leaving isomer will affect the hydrolysis rate.

Applicant's summary and conclusion

Validity criteria fulfilled:

not applicable

Remarks:

QSAR analysis

Conclusions:

The hydrolysis test has not been determined due to the test item having low solubility in aqueous media and being a complex mixture. However, the test item would be expected to hydrolyse. The estimated half-lives at pH 7 and pH 8 using HYDROWIN v2.00 (©2000 US Environmental Projection Agency) ranged from 255 to 573 days and 26 to 57 days respectively.