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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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:
March 06, 2013
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Estimation method using accepted calculation method.

Data source

Referenceopen allclose all

Reference Type:
other: software
Title:
Unnamed
Year:
2012
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:
2 011
Media:
other: air - sediment(s) - soil - water

Test material

Constituent 1
Chemical structure
Reference substance name:
Diethyl phthalate
EC Number:
201-550-6
EC Name:
Diethyl phthalate
Cas Number:
84-66-2
Molecular formula:
C12H14O4
IUPAC Name:
.

Study design

Test substance input data:
SMILES: CCOC(=O)c1ccccc1C(=O)OCC

Vapour Pressure (exp.): 0.0021 mm Hg at 25 deg C
Log Kow (exp.): 2.2
Henry's LC (calc.): 2.53E-07 atm-m3/mole
Soil Koc (exp.): 217 L/Kg

Results and discussion

Percent distribution in media

Air (%):
1.95
Water (%):
22.1
Soil (%):
75.7
Sediment (%):
0.224

Any other information on results incl. tables

 Chem Name: diethyl phthalate

 Molecular Wt: 222.24

 Henry's LC: 2.53e-007 atm-m3/mole (user-entered)

 Vapor Press: 0.0021 mm Hg (user-entered)

 Log Kow: 2.2 (user-entered)

 Soil Koc: 217 (user-entered)

 

----------------------- Level III Fugacity Model -----------------------

 

 

 

Mass Amount (%)

Half-Life (hr)

Emissions (kg/hr)

Air

1.95

74.1

1000

Water

22.1

360

1000

Soil

75.7

720

1000

Sediment

0.224

3240

0

 

 

 

Fugacity (atm)

Reaction (kg/hr)

Advection (kg/hr)

Reaction (%)

Advection (%)

Air

3.67e-011

313

334

10.4

11.1

Water

2.15e-012

728

378

24.3

12.6

Soil

1.49e-011

1250

0

41.5

0

Sediment

1.76e-012

0.82

0.0767

0.0273

0.00256

 

 

Persistence Time

570 hr

Reaction Time

748 hr

Advection Time

2400 hr

Percent Reacted

76.3

Percent Advected

23.7

 

 

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

Air

74.06

Water

360

Soil

720

Sediment

3240

Biowin estimate

2.988 (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. Soil and water were then found to be the major target compartments.
Executive summary:

Distribution in environmental compartments has been calculated using a Fugacity model according to Mackay, Level III. Soil and water were then found to be the major target compartments.