Registration Dossier

Environmental fate & pathways

Distribution modelling

Currently viewing:

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
October 30, 2017
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:
2017
Report Date:
2017

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: CC1=CC2CC1C(C2C(=O)O)C(=O)O
Vapour Pressure (calc.): 1.30E-07 mmHg at 25 deg C
Log Kow (calc., pH=8): -4.03
Koc, soil (calc., pH=8): 0.01756 L/Kg

Results and discussion

Percent distribution in media

Air (%):
0
Water (%):
34.6
Soil (%):
65.4
Sediment (%):
0.06

Any other information on results incl. tables

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

 

Compound Being Estimated:

  Chem Name    : 5-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid (5-METHAc)

  Molecular Wt : 196.2

  Henry's LC       : 5.97e-012 atm-m3/mole (Henrywin program)

  Vapor Press     : 1.3e-007 mm Hg (user-entered)

  Log Kow            : -4.03 (user-entered)

  Soil Koc           : 0.0158 (user-entered)

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.00164

0.553

1000

Water

34.6

208

1000

Soil

65.4

416

1000

Sediment

0.0598

1870

0

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

2.97e-015

23.7

0.189

0.789

0.0063

Water

6.05e-017

1330

398

44.2

13.3

Soil

4.23e-015

1250

0

41.8

0

Sediment

5.24e-017

0.255

0.0138

0.0085

0.000459

 

Persistence Time

  384 hr

Reaction Time

  442 hr

Advection Time

 2890 hr

Percent Reacted

86.7

Percent Advected

13.3

 

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

Air

0.5533

Water

208.1

Soil

416.2

Sediment

1873

Biowin estimate

3.495 (days-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= 0.0%; Water= 34.6%; Soil= 65.4% and Sediment= 0.06%.
The soil, and less water, were then found to be the major target compartments.
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= 0.0%; Water= 34.6%; Soil= 65.4% and Sediment= 0.06%.

The soil, and less water, were then found to be the major target compartments.