Bis[C5-(linear and branched)-alkyl] benzene-1,4-dicarboxylate

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

not applicable

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference 1

Reference Type:

other: QSAR calculation

Title:

Unnamed

Year:

2017

Report date:

2017

Reference 2

Reference Type:

study report

Title:

Unnamed

Year:

1996

Reference 3

Reference Type:

publication

Title:

Unnamed

Year:

2001

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

Level III fugacity model contained in EPI Suite (v.4.00-4.10, ©2000-2008). The model is a direct adaptation of the method that was developed by Dr. Mackay.

Media:

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

Test material

Test material information

Constituent 1

Reference substance name:

Bis[C5-(linear and branched)-alkyl] benzene-1,4-dicarboxylate

EC Number:

940-272-6

Cas Number:

2097734-13-7

Molecular formula:

C18H26O4

IUPAC Name:

Bis[C5-(linear and branched)-alkyl] benzene-1,4-dicarboxylate

Test material form:

liquid

Study design

Test substance input data:

For calculation of the partitioning the Smiles code O=C(c1ccc(C(=O)OCC(C)CC)cc1)OCCCCC has been used. The prediction with other isomers showed in comparable results.

The following substance-specific parameters were used for the calculation:

Molecular weight 306.41
Log Kow 6.6
Water Solubilty 0.079 mg/L
Melting point -91.5 °C
Boiling point 352.9 °C

Emissions rates used in the calculation

Rate (kg/hr)
Air compartment 1000
Water compartment 1000
Soil compartment 1000

Results and discussion

Percent distribution in media

Air (%):

1.45

Water (%):

23.2

Soil (%):

73.3

Sediment (%):

2.02

Any other information on results incl. tables

Level III Fugacity Model:

          Mass Amount    Half-Life    Emissions

           (percent)              (hr)       (kg/hr)

  Air              1.45            20.7         1000      

  Water          23.2           360          1000      

  Soil             73.3            720          1000      

  Sediment     2.02             3.24e+003    0          

  Persistence Time: 495 hr

Applicant's summary and conclusion

Conclusions:

The Mackay Level III equilibrium model estimates that the substance will predominantely partition to the soil compartment. Approximately 23 % are estimated to partition in water. Minor amounts are expected for sediment and air.