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Environmental fate & pathways

Distribution modelling

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Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
May 14, 2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
Reference Type:
other company data
Title:
Unnamed
Year:
2014
Report Date:
2014

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: C1=CC2=C(C=C1C(=O)O)C(=O)OC2=O
Vapour Pressure (exp.): 5.54E-07 mm Hg at 25 deg C
Log Kow (exp.): 0.06

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
15.5
Soil (%):
84.4
Sediment (%):
0.035

Any other information on results incl. tables

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

Compound Being Estimated:

 Chem Name: Benzene-1,2,4-tricarboxylic acid 1,2-anhydride

 Molecular Wt: 192.13

 Henry's LC: 1.28e-010 atm-m3/mole (Henrywin program)

 Vapor Press: 5.54e-007 mm Hg (user-entered)

 Log Kow: 0.06 (user-entered)

 Soil Koc: 10 (KOCWIN MCI method)

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.00868

322

1000

Water

15.5

360

0

Soil

84.4

720

1000

Sediment

0.035

3240

0

 

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

6.63e-014

0.295

1.37

0.0147

0.0685

Water

8.16e-016

471

245

23.6

12.2

Soil

9.13e-014

1280

0

64.1

0

Sediment

7.41e-016

0.118

0.011

0.0059

0.000551

 

 

Persistence Time

789 hr

Reaction Time

899 hr

Advection Time

6400 hr

Percent Reacted

87.7

Percent Advected

12.3

 

 

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

Air

321.8

Water

360

Soil

720

Sediment

3240

Biowin estimate

2.862 (weeks)

 

Advection Times

(hr)

Air

100

Water

1000

Sediment

50000

Applicant's summary and conclusion

Conclusions:
Using a Fugacity model according to Mackay, Level III, under the following emission scenario: 1000 kg/h into each of air and soil compartments, the distribution of the test material in the following environmental compartments was estimated as: Air= 0.0%; Water= 15.5%; Soil= 84.4% and Sediment= 0.035%.
The soil was then found to be the major target compartment.
Executive summary:

Distribution in environmental compartments was calculated using a Fugacity model according to Mackay, Level III, under the following emission scenario: 1000 kg/h into each of air and soil compartments. The soil was found to be the major target compartment.