1,2-Benzenedicarboxylic acid, di-C9-11-branched and linear alkyl esters

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

September 30, 2013

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Estimation method using accepted calculation method.

Data source

Reference

Reference 1

Reference Type:

other: software

Title:

Unnamed

Year:

2012

Reference 2

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

EPI Suite v4.11

Release year:

2 012

Media:

other: air - water - soil - sediment

Test material

Test material information

Constituent 1

Reference substance name:

1,2-Benzenedicarboxylic acid, di-C9-11-branched and linear alkyl esters

EC Number:

271-085-1

EC Name:

1,2-Benzenedicarboxylic acid, di-C9-11-branched and linear alkyl esters

Cas Number:

68515-43-5

Molecular formula:

C26H42O4 to C30H50O4

IUPAC Name:

2-benzofuran-1,3-dione, esterification products with Alcohols, C9-11-branched and linear

Study design

Test substance input data:

- SMILES notation (*): O=C(c1ccccc1C(=O)OCCCCCCCCCCC)OCC(CCCCCCC)C

- Melting Point (exp.): -50 deg C
- Boiling Point (exp.): 337 deg C
- Log Kow (exp.): 8.3
- Log Koc (exp.): 21.41
- Henry's LC (calc.): 4.82E-05 atm-m3/mole

(*) SMILES notation is indicative of the most representative component of the UVCB substance

Results and discussion

Percent distribution in media

Air (%):

0.43

Water (%):

3.5

Soil (%):

27.2

Sediment (%):

68.8

Any other information on results incl. tables

---------------- Level III Fugacity Model (Full-Output) ----------------

Compound Being Estimated:

 Chem Name: 1,2-Benzenedicarboxylic acid, di-C9-11-branched and linear alkyl esters

 Molecular Wt: 460.7

 Henry's LC: 4.82e-005 atm-m3/mole (user-entered)

 Vapor Press: 0.000268 mm Hg (Mpbpwin program)

 Log Kow: 8.3 (user-entered)

 Soil Koc: 2.57e+021 (user-entered)

 

 

	Mass Amount (%)	Half-Life (hr)	Emissions (kg/hr)
Air	0.43	13.8	1000
Water	3.5	360	1000
Soil	27.2	720	1000
Sediment	68.8	3240	0

 

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (%)	Advection (%)
Air	8.69e-012	826	164	27.5	5.48
Water	1.81e-026	257	134	8.58	4.46
Soil	9.81e-029	1000	0	33.4	0
Sediment	1.12e-026	563	52.7	18.8	1.76

 

 

Persistence Time	1280 hr
Reaction Time	1440 hr
Advection Time	10900 hr
Percent Reacted	88.3
Percent Advected	11.7

 

 

Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin
Air	13.79
Water	360
Soil	720
Sediment	3240
Biowin estimate	3.058 (weeks-months)

 

Advection Times	(hr)
Air	100
Water	1000
Sediment	50000

Applicant's summary and conclusion

Conclusions:

Distribution in environmental compartments was calculated using a Fugacity model according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air - 0.43%; Water - 3.5%; Soil - 27.2% and Sediment - 68.8%.
Sediment and soil were then found to be the major target compartments.

Executive summary:

Distribution in environmental compartments was calculated using a Fugacity model according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air - 0.43%; Water - 3.5%; Soil - 27.2% and Sediment - 68.8%..

Sediment and soil were then found to be the major target compartments.