Registration Dossier

Administrative data

Endpoint:
distribution modelling
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
key study
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 distribution of partitioning the Smiles code O=C(C1CCC(C(=O)OCCCCCCCCC)CC1)OCCCCCCCCC has been used. The prediction with other isomers showed in comparable results.

No additional physical properties has been used as input. The following parameter has been estimated by the program:

Molecular Wt: 424.67
Henry's LC : 1.62e-005 atm-m3/mole
Vapor Press : 2.39e-007 mm Hg
Liquid VP : 8.4e-007 mm Hg
Melting Pt : 80.2 deg C
Log Kow : 9.97
Soil Koc : 4.58e+005

Standard emissions rates used in the calculation:
Rate (kg/hr)
Air compartment 1000
Water compartment 1000
Soil compartment 1000
Sediment 0

Results and discussion

Percent distribution in media

Air (%):
0.775
Water (%):
21.9
Soil (%):
76.7
Sediment (%):
0.634

Any other information on results incl. tables

Level III Fugacity Model:

Mass Amount  Half-Life   Emissions

(percent)       (hr)        (kg/hr)

Air               0.775       12.5       1000

Water          21.9        360        1000

Soil              76.7        720        1000

Sediment       0.634  3.24e+003 0

Applicant's summary and conclusion

Conclusions:
The Mackay Level III equilibrium model estimates a distribution of the test substance mainly to the soil compartment. Approximately 21.9% are predicted for partitioning in water. Low distribution to air and sediment is estimated.