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:
key study
Study period:
September 03, 2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
(Q)SAR: supporting information

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
Reference Type:
study report
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

Test material

Reference
Name:
Unnamed
Type:
Constituent

Study design

Test substance input data:
SMILES: O=C(O)C1C(C(=O)O)CC(C)CC1

HLC (calc., EPA OPERA, inside AD): 2.71E-9 atm-m3/mole
Koc (calc., EPA OPERA, inside AD): 111 L/Kg

Results and discussion

Percent distribution in media

Air (%):
0.08
Water (%):
20.4
Soil (%):
79.4
Sediment (%):
0.109

Any other information on results incl. tables

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

 

Compound Being Estimated:

 Chem Name  : 1,2-Cyclohexanedicarboxylic acid, 4-methyl-

 Molecular Wt: 186.21

 Henry's LC : 2.71e-009 atm-m3/mole (user-entered)

 Soil Koc   : 111 (user-entered)

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.0797

30.1

1000

Water

20.4

208

1000

Soil

79.4

416

1000

Sediment

0.109

1870

0

 

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

1.4e-12   

24.7

10.7

0.822

0.357

Water

1.99e-14

912

274

30.4

9.13

Soil

2.91e-13

1780

0

59.3

0

Sediment

1.46e-14

0.544

0.0294

0.0181

0.00098

 

 

Persistence Time

448 hr

Reaction Time

495 hr

Advection Time

4720 hr

Percent Reacted

90.5

Percent Advected

9.49

 

 

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

Air

30.12

Water

208.1

Soil

416.2

Sediment

1873

Biowin estimate

3.517 (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= 0.08%; Water= 20.4%; Soil= 79.4% and Sediment= 0.109%.
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= 0.08%; Water= 20.4%; Soil= 79.4% and Sediment= 0.109%.

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