Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
supporting study
Study period:
November 28, 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: O=C(OCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
-Vapour Pressure (calc.): 4.47E-07 mmHg at 25 deg C
- Log Kow (exp.): 9.3
- Henry LC (calc.): 3.42E-05 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):
0.62
Water (%):
7.76
Soil (%):
38.5
Sediment (%):
53.1

Any other information on results incl. tables

Compound Being Estimated:

 Chem Name: trioctyl benzene-1,2,4-tricarboxylate

 Molecular Wt: 546.79

 Henry's LC: 3.42e-005 atm-m3/mole (user-entered)

 Vapor Press: 4.47e-007 mm Hg (user-entered)

 Log Kow: 9.3 (user-entered)

 Soil Koc: 8.59e+007 (KOCWIN MCI method)

 

----------------------- Level III Fugacity Model -----------------------  

 Compartment

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

   0.62

   12.5

   1000

Water

   7.76

  208

   1000

Soil

  38.5

  416

   1000

Sediment

  53.1

 1870

     0

 

Compartment

Fugacity

(atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction

(%)

Advection

(%)

Air

1.73e-012

  647

   117

 21.6

  3.9

Water

2.00e-013

  488

   146

 16.3

  4.88

Soil

1.23e-015

 1210

     0

 40.4

  0

Sediment

7.60e-014

  371

    20

 12.4

  0.668

  

Persistence Time

 629 hr

Reaction Time

 695 hr

Advection Time

6660 hr

Percent Reacted

 90.5

Percent Advected

  9.45

 

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

 Air

  12.54

 Water

 208.1

 Soil

 416.2

 Sediment

 1873

 

 

 Biowin estimate

 3.306 (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= 0.62%; Water= 7.76%; Soil= 38.5% and Sediment= 53.1%.
Sediment and soil 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= 0.62%; Water= 7.76%; Soil= 38.5% and Sediment= 53.1%.

Sediment and soil were then found to be the major target compartments.