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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:
February 1, 2016
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
See the attached justification.

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
Reference Type:
other company data
Title:
Unnamed
Year:
2016
Report Date:
2016

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: C1CCC(C(C1)C(=O)O)C(=O)O

Koc (calc. at soil pH= 6.9): 0.0137 L/Kg
Henry LC (calc.): 2.67E-9 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):
0.09
Water (%):
34.6
Soil (%):
65.2
Sediment (%):
0.06

Any other information on results incl. tables

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

 

Compound Being Estimated:

 Chem Name  : hexahydrophthalic acid

 Molecular Wt: 172.18

 Henry's LC : 2.67e-009 atm-m3/mole (user-entered)

 Soil Koc   : 0.0137 (user-entered)

 

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.0926

34.7

1000

Water

34.6

208

1000

Soil

65.2

416

1000

Sediment

0.0599

1870

0

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

1.50e-012

21.2

10.6

0.708

0.354

Water

3.08e-014

1320

397

44.1

13.2

Soil

2.15e-012

1250

0

41.6

0

Sediment

2.66e-014

0.254

0.0138

0.00848

0.000458

 

 

Persistence Time

  383 hr

Reaction Time

  443 hr

Advection Time

 2810 hr

Percent Reacted

86.4

Percent Advected

13.6

 

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

Air

34.7

Water

208.1

Soil

416.2

Sediment

1873

Biowin estimate

3.548 (weeks)

 

 

Advection Times

(hr)

Air

100

Water

1000

Sediment

50000

Applicant's summary and conclusion

Conclusions:
Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air= 0.09%; Water= 34.6%; Soil= 65.2% and Sediment= 0.06%.
The soil was then found to be the major target compartment.
Executive summary:

Distribution in environmental compartments has been calculated using a Fugacity model, under the emission scenario of 1000 kg/h into each of air, water and soil compartments, according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air= 0.09%; Water= 34.6%; Soil= 65.2% and Sediment= 0.06%.

The soil was then found to be the major target compartment.