Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
Study period:
not applicable
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method

Data source

Referenceopen allclose all

Reference Type:
other: QSAR calculation
Title:
Unnamed
Year:
2017
Report Date:
2017
Reference Type:
study report
Title:
Unnamed
Year:
1996
Reference Type:
publication
Title:
Unnamed
Year:
2001

Materials and methods

Model:
calculation according to Mackay, Level III
Calculation programme:
Level III fugacity model contained in EPI Suite (v.4.00-4.10, ©2000-2008). The model is a direct adaptation of the method that was developed by Dr. Mackay.
Media:
air - biota - sediment(s) - soil - water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid

Study design

Test substance input data:
For calculation of the partitioning the Smiles code O=C(c1ccc(C(=O)OCC(C)CC)cc1)OCCCCC has been used. The prediction with other isomers showed in comparable results.

The following substance-specific parameters were used for the calculation:

Molecular weight 306.41
Log Kow 6.6
Water Solubilty 0.079 mg/L
Melting point -91.5 °C
Boiling point 352.9 °C

Emissions rates used in the calculation

Rate (kg/hr)
Air compartment 1000
Water compartment 1000
Soil compartment 1000

Results and discussion

Percent distribution in media

Air (%):
1.45
Water (%):
23.2
Soil (%):
73.3
Sediment (%):
2.02

Any other information on results incl. tables

Level III Fugacity Model:

          Mass Amount    Half-Life    Emissions

           (percent)              (hr)       (kg/hr)

  Air              1.45            20.7         1000      

  Water          23.2           360          1000      

  Soil             73.3            720          1000      

  Sediment     2.02             3.24e+003    0          

  Persistence Time: 495 hr

Applicant's summary and conclusion

Conclusions:
The Mackay Level III equilibrium model estimates that the substance will predominantely partition to the soil compartment. Approximately 23 % are estimated to partition in water. Minor amounts are expected for sediment and air.