Tributyl 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:

May 29, 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 - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

Tributyl benzene-1,2,4-tricarboxylate

EC Number:

217-038-0

EC Name:

Tributyl benzene-1,2,4-tricarboxylate

Cas Number:

1726-23-4

Molecular formula:

C21H30O6

IUPAC Name:

1,2,4-tributyl benzene-1,2,4-tricarboxylate

Study design

Test substance input data:

SMILES: O=C(OCCCC)c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC

Vapor Pressure (calc.): 4.49E-06 mm Hg
Log Kow (exp.): 6.17
Henry's LC (calc.): 1.13E-08 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):

0.284

Water (%):

15.3

Soil (%):

69

Sediment (%):

15.4

Any other information on results incl. tables

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

 

Compound Being Estimated:

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

 Molecular Wt: 378.47

 Henry's LC: 1.13e-008 atm-m3/mole (user-entered)

 Vapor Press: 4.49e-006 mm Hg (Mpbpwin program)

 Log Kow: 6.17 (user-entered)

 Soil Koc: 6.4e+004 (KOCWIN MCI method)

 

 

	Mass Amount (%)	Half-Life (hr)	Emissions (kg/hr)
Air	0.284	18.7	1000
Water	15.3	208	1000
Soil	69	416	1000
Sediment	15.4	1870	0

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (%)	Advection (%)
Air	2.28e-012	157	42.4	5.25	1.41
Water	2.92e-014	762	229	25.4	7.63
Soil	1.12e-015	1720	0	57.3	0
Sediment	1.12e-014	85.2	4.61	2.84	0.154

 

 

Persistence Time	499 hr
Reaction Time	549 hr
Advection Time	5420 hr
Percent Reacted	90.8
Percent Advected	9.19

 

Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin
Air	18.67
Water	208.1
Soil	416.2
Sediment	1873
Biowin estimate	3.678 (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 according to Mackay, Level III. The soil was then found to be the major target compartment.

Executive summary:

Distribution in environmental compartments has been calculated using a Fugacity model according to Mackay, Level III. The soil was then found to be the major target compartment.