Trioctyl benzene-1,2,4-tricarboxylate

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Study period:

November 28, 2014

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Estimation method using accepted calculation method.

Data source

Reference

Reference 1

Reference Type:

other: software

Title:

Unnamed

Year:

2012

Reference 2

Reference Type:

study report

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:

Trioctyl benzene-1,2,4-tricarboxylate

EC Number:

201-877-4

EC Name:

Trioctyl benzene-1,2,4-tricarboxylate

Cas Number:

89-04-3

Molecular formula:

C33H54O6

IUPAC Name:

1,2,4-trioctyl benzene-1,2,4-tricarboxylate

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.): 4.05E-07 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):

0.467

Water (%):

7.85

Soil (%):

38

Sediment (%):

53.7

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 : 4.05e-007 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 -----------------------

 

	Mass Amount (%)	Half-Life (hr)	Emissions (kg/hr)
Air	0.467	8.36	1000
Water	7.85	208	1000
Soil	38	416	1000
Sediment	53.7	1870	0

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (%)	Advection (%)
Air	1.29e-012	719	86.8	24	2.89
Water	2.35e-015	486	146	16.2	4.86
Soil	1.41e-017	1170	0	39.1	0
Sediment	8.95e-016	369	20	12.3	0.665

  

Persistence Time	619 hr
Reaction Time	676 hr
Advection Time	7350 hr
Percent Reacted	91.6
Percent Advected	8.42

 

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

Air	8.362
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 was calculated using a Fugacity model according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air - 0.467%; Water - 7.85%; Soil - 38% and Sediment - 53.7%.
Sediment and soil were then found to be the major target compartments.

Executive summary:

Distribution in environmental compartments was calculated using a Fugacity model according to Mackay, Level III. Distribution in various environmental compartments is estimated as: Air - 0.467%; Water - 7.85%; Soil - 38% and Sediment - 53.7%.

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