5-Isobenzofurancarboxylic acid, 1,3-dihydro-1,3-dioxo-, reaction products with 1-nonanol

Distribution modelling

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

Reference

Reference 1

Reference Type:

other: software

Title:

Unnamed

Year:

2012

Reference 2

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

Test material information

Constituent 1

Reference substance name:

Trinonyl benzene-1,2,4-tricarboxylate

EC Number:

252-552-9

EC Name:

Trinonyl benzene-1,2,4-tricarboxylate

Cas Number:

35415-27-1

Molecular formula:

C36H60O6

IUPAC Name:

trinonyl benzene-1,2,4-tricarboxylate

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.