Diethyl succinate

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

supporting study

Study period:

March 26, 2018

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Justification for type of information:

See the attached justification.

Data source

Reference

Reference 1

Reference Type:

other: software

Title:

Unnamed

Year:

2012

Reference 2

Reference Type:

other company data

Title:

Unnamed

Year:

2018

Report date:

2018

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:

Diethyl succinate

EC Number:

204-612-0

EC Name:

Diethyl succinate

Cas Number:

123-25-1

Molecular formula:

C8H14O4

IUPAC Name:

1,4-diethyl butanedioate

Study design

Test substance input data:

SMILES: CCOC(=O)CCC(=O)OCC

Vapour Pressure (lit.): 0.0439 mm Hg
Log Kow (exp.): 1.4
Henry LC (calc.): 4.60E-06 atm-m3/mole
Koc, soil (calc.): 21.2 L/Kg

Results and discussion

Percent distribution in media

Air (%):

4.73

Water (%):

34.2

Soil (%):

61

Sediment (%):

0.093

Any other information on results incl. tables

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

 

Compound Being Estimated:

  Chem Name: diethyl succinate

  Molecular Wt: 174.2

  Henry's LC: 4.6e-006 atm-m3/mole (user-entered)

  Vapor Press: 0.0439 mm Hg (Mpbpwin program)

  Log Kow: 1.4 (user-entered)

  Soil Koc: 21.2 (user-entered)

 

	Mass Amount (%)	Half-Life (hr)	Emissions (kg/hr)
Air	4.73	95.4	1000
Water	34.2	360	1000
Soil	61	720	1000
Sediment	0.0929	3240	0

 

	Fugacity (atm)	Reaction (kg/hr)	Advection (kg/hr)	Reaction (%)	Advection (%)
Air	8.28e-011	429	591	14.3	19.7
Water	5.63e-011	821	427	27.4	14.2
Soil	1.38e-009	733	0	24.4	0
Sediment	5.07e-011	0.248	0.0232	0.00827	0.000773

 

 

Persistence Time	416 hr
Reaction Time	6291 hr
Advection Time	12830 hr
Percent Reacted	66.1
Percent Advected	33.9

 

Half-Lives (hr) based upon Biowin (Ultimate) and Aopwin
Air	95.42
Water	360
Soil	720
Sediment	3240
Biowin estimate	3.095 (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= 4.73%; Water= 34.2%; Soil= 61% and Sediment= 0.0929%.
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= 4.73%; Water= 34.2%; Soil= 61% and Sediment= 0.0929%.

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