Diundecyl phthalate, branched and linear

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:

October 28, 2013

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:

2013

Report date:

2013

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:

Diundecyl phthalate, branched and linear

EC Number:

287-401-6

EC Name:

Diundecyl phthalate, branched and linear

Cas Number:

85507-79-5

Molecular formula:

C30H50O4

IUPAC Name:

2-benzofuran-1,3-dione, esterification products with Undecanol, branched and linear

Details on test material:

Molecular Formula (*): C30H50O4
SMILES(*): CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCCCCCC)C

(*) These entries are indicative of the most representative component of the UVCB substance.

Study design

Test substance input data:

- SMILES: CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCCCCCC)C

- Melting Point (exp.): -40 deg C
- Boiling Point (exp.): 336 deg C
- Log Kow (calc.): 9.74
- Log Koc soil (exp.): 2.58E+21
- Henry's LC (calc.): 6.60E-05 atm-m3/mole

Results and discussion

Percent distribution in media

Air (%):

0.413

Water (%):

3.5

Soil (%):

27.2

Sediment (%):

68.9

Any other information on results incl. tables

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

Compound Being Estimated:

 Chem Name: 2-benzofuran-1,3-dione, esterification products with Undecanol, branched and linear

 Molecular Wt: 474.73

 Henry's LC: 6.6e-005 atm-m3/mole (user-entered)

 Vapor Press: 0.000283 mm Hg (Mpbpwin program)

 Log Kow: 9.74 (user-entered)

 Soil Koc: 2.58e+021 (user-entered)

 

 

	Mass Amount (%)	Half-Life (hr)	Emissions (kg/hr)
Air	0.413	13.1	1000
Water	3.5	360	1000
Soil	27.2	720	1000
Sediment	68.9	3240	0

 

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (%)	Advection (%)
Air	8.1e-012	834	158	27.8	5.26
Water	2.4e-026	257	134	8.58	4.45
Soil	1.3e-028	1000	0	33.4	0
Sediment	1.48e-026	563	52.6	18.8	1.75

 

 

Persistence Time	1270 hr
Reaction Time	1440 hr
Advection Time	11100 hr
Percent Reacted	88.5
Percent Advected	11.5

 

 

Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin
Air	13.1
Water	360
Soil	720
Sediment	3240
Biowin estimate	2.948 (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 - 0.413%; Water - 3.5%; Soil - 27.2% and Sediment - 68.9%.
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 - 0.413%; Water - 3.5%; Soil - 27.2% and Sediment - 68.9%..

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