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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:
July 02, 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
Details on test material:
Other: The test material is the most representative component of the UVCB substance named 'Esterification products of 1,3-dioxo-2-benzofuran-5-carboxylic acid with nonan-1-ol' (DIPLAST TM 9). For further details see Section 1.2 - Composition.

Study design

Test substance input data:
SMILES: O=C(OCCCCCCCCC)c1cc(ccc1C(=O)OCCCCCCCCC)C(=O)OCCCCCCCCC

Vapor Pressure (calc.): 2.22E-07 mm Hg
Log Kow (calc.): 13.54
Henry's LC (calc.): 1.01E-06 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):
0.492
Water (%):
22.1
Soil (%):
77.2
Sediment (%):
0.196

Any other information on results incl. tables

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

 

Compound Being Estimated:

 Chem Name: trinonyl trimellitate

 Molecular Wt: 588.88

 Henry's LC: 1.01e-006 atm-m3/mole (user-entered)

 Vapor Press: 2.22e-007 mm Hg (user-entered)

 Log Kow: 13.5 (user-entered)

 Soil Koc: 5.2e+008 (KOCWIN MCI method)

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

0.492

7.35

1000

Water

22.1

360

1000

Soil

77.2

720

1000

Sediment

0.196

3240

0

 

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

6.36e-013

731

77.5

24.4

2.58

Water

1.72e-018

671

348

22.4

11.6

Soil

9.3e-018

1170

0

39

0

Sediment

1.06e-018

0.66

0.0617

0.022

0.00206

 

 

Persistence Time

 525 hr

Reaction Time

 612 hr

Advection Time

3700 hr

Percent Reacted

85.8

Percent Advected

14.2

 

 

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

Air

7.346

Water

360

Soil

720

Sediment

3240

Biowin estimate

3.213 (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= 0.492%; Water= 22.1%; Soil= 77.2% and Sediment= 0.196%.
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= 0.492%; Water= 22.1%; Soil= 77.2% and Sediment= 0.196%.

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