2-Butenedioic acid, 2-methyl-, 1,4-bis(2-ethylhexyl) ester, (2Z)-

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: The PBT profiler is a standard screening model developed by the U.S. EPA. The criteria partially differ from those of REACH.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: (Q)SAR modelling

Title:

Unnamed

Year:

2012

Report date:

2016

Materials and methods

Model:

other: PBT Profiler

Calculation programme:

Utilises the EPISuite models BIOWIN, Level III fugacity, BCFWIN, ECOSAR, but is specially developed for the PBT screening purposes of EPA.

Release year:

2 012

Media:

air - biota - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

1,4-bis(2-ethylhexyl) (2Z)-2-methylbut-2-enedioate

EC Number:

807-715-4

Cas Number:

1354569-12-2

Molecular formula:

C21 H38 O4

IUPAC Name:

1,4-bis(2-ethylhexyl) (2Z)-2-methylbut-2-enedioate

Constituent 2

Reference substance name:

CC(C(=O)(OCC(CC)CCCC))=CC(=O)(OCC(CC)CCCC)

IUPAC Name:

CC(C(=O)(OCC(CC)CCCC))=CC(=O)(OCC(CC)CCCC)

Test material form:

other: in silico

Study design

Test substance input data:

SMILES code, as no data was found by CAS.

Results and discussion

Percent distribution in media

Air (%):

1

Water (%):

28

Soil (%):

71

Sediment (%):

1

Other distribution results:

The results of the standard scenario 1 (100 kg/h to air, water and soil) is presented above, and resulted in an overall environmental persistence of 12 days. The other emission scenarios are presented in Table 1 below. The highest environmental persistence 25 days was obtained when 300 kg/h is emitted only to soil (scenario 7). The predominant compartment is mostly soil (in 5 scenarios) and water (2 scenarios).

Any other information on results incl. tables

The estimated bioconcentration factor BCF was 630.

Applicant's summary and conclusion

Conclusions:

The estimated environmental persistence of test substance varied from 0.65 to 25 days, and was 12 days for the standard emission scenario (100 kg/h emitted to air, water and soil). The main environmental compartments are soil and water. The estimated bioconcentration factor was 630.

Executive summary:

The estimated environmental persistence of test substance using QSAR-based EPA PBT profiler v. 2 varied from 0.65 to 25 days, and was 12 days for the standard emission scenario (100 kg/h emitted to air, water and soil). The main environmental fate compartments are soil and water, where the substance will be biodegraded. The estimated bioconcentration factor was 630. The result was rated as reliable with restrictions (Klimisch 2) and is applied as weight of evidence for PBT assessment.