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The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
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

Constituent 1
Chemical structure
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.