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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:
supporting study
Study period:
November 27, 2018
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:
2018
Report Date:
2018

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

Study design

Test substance input data:
SMILES: C1C=CCC(C1C(=O)O)C(=O)O

Melting Point (exp. lit. internet): 168 deg C
Log Kow (LogD) (calc. at water pH= 8): -4.76
Koc,soil (exp.): 0.05 L/Kg
Henry LC (calc.): 2.65E-9 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):
0.07
Water (%):
37.1
Soil (%):
62.8
Sediment (%):
0.06

Any other information on results incl. tables

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

 

Compound Being Estimated:

 Chem Name  : cyclohex-4-ene-1,2-dicarboxylic acid

 Molecular Wt: 170.17

 Henry's LC : 2.65e-009 atm-m3/mole (user-entered)

 Vapor Press : 7.61e-006 mm Hg (Mpbpwin program)

 Liquid VP  : 0.000198 mm Hg (super-cooled)

 Melting Pt : 168 deg C (user-entered)

 Log Kow    : -4.76 (user-entered)

 Soil Koc   : 0.05 (user-entered)

 

Compartment

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.0662

1.12

1000

Water

37.1

208

1000

Soil

62.8

416

1000

Sediment

0.0642

1870

0

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

9.26e-013

401

6.48

13.4

0.216

Water

2.82e-014

1210

362

40.2

12.1

Soil

1.76e-012

1020

0

34.1

0

Sediment

2.44e-014

0.232

0.0126

0.00774

0.000418

 

 

Persistence Time

  326 hr

Reaction Time

  372 hr

Advection Time

 2650 hr

Percent Reacted

87.7

Percent Advected

12.3

 

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

Air

1.119

Water

208.1

Soil

416.2

Sediment

1873

Biowin estimate

3.552 (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= 0.07%; Water= 37.1%; Soil= 62.8% and Sediment= 0.06%.
Soil and 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= 0.07%; Water= 37.1%; Soil= 62.8% and Sediment= 0.06%.

Soil and water were then found to be the major target compartments.