Registration Dossier

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

Reference
Name:
Unnamed
Type:
Constituent

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.