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:
October 28, 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
Details on test material:
Molecular Formula (*): C30H50O4
SMILES(*): CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCCCCCC)C

(*) These entries are indicative of the most representative component of the UVCB substance.

Study design

Test substance input data:
- SMILES: CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCCCCCC)C

- Melting Point (exp.): -40 deg C
- Boiling Point (exp.): 336 deg C
- Log Kow (calc.): 9.74
- Log Koc soil (exp.): 2.58E+21
- Henry's LC (calc.): 6.60E-05 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):
0.413
Water (%):
3.5
Soil (%):
27.2
Sediment (%):
68.9

Any other information on results incl. tables

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

Compound Being Estimated:

 Chem Name: 2-benzofuran-1,3-dione, esterification products with Undecanol, branched and linear

 Molecular Wt: 474.73

 Henry's LC: 6.6e-005 atm-m3/mole (user-entered)

 Vapor Press: 0.000283 mm Hg (Mpbpwin program)

 Log Kow: 9.74 (user-entered)

 Soil Koc: 2.58e+021 (user-entered)

 

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.413

13.1

1000

Water

3.5

360

1000

Soil

27.2

720

1000

Sediment

68.9

3240

0

 

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

8.1e-012

834

158

27.8

5.26

Water

2.4e-026

257

134

8.58

4.45

Soil

1.3e-028

1000

0

33.4

0

Sediment

1.48e-026

563

52.6

18.8

1.75

 

 

Persistence Time

 1270 hr

Reaction Time

 1440 hr

Advection Time

11100 hr

Percent Reacted

88.5

Percent Advected

11.5

 

 

Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin

Air

13.1

Water

360

Soil

720

Sediment

3240

Biowin estimate

2.948 (weeks)

 

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 - 0.413%; Water - 3.5%; Soil - 27.2% and Sediment - 68.9%.
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 - 0.413%; Water - 3.5%; Soil - 27.2% and Sediment - 68.9%..

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