1,1,1,2,2,3,4,5,5,5-decafluoro-3-methoxy-4-(trifluoromethyl)pentane

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Adequacy of study:

key study

Study period:

16 Apr 2020

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

accepted calculation method

Data source

Reference

Reference Type:

other company data

Title:

Unnamed

Year:

2012

Report date:

2020

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

Level III fugacity model within Episuite v. 4.11

Release year:

2 012

Media:

other: air - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

459-520-5

EC Name:

-

Cas Number:

132182-92-4

Molecular formula:

Hill formula: C7H3F13O CAS formula: C7H3F13O

IUPAC Name:

1,1,1,2,2,3,4,5,5,5-decafluoro-3-methoxy-4-(trifluoromethyl)pentane

Specific details on test material used for the study:

SMILES:
COC(F)(C(F)(F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F

Study design

Test substance input data:

- Molar mass: 350.08
- Data temperature: 20-25 °C
- Water solubility: 0.295 mg/L
- Vapour pressure: 46.9 mmHg
- log Pow: 4.3
- Organic carbon adjusted soil - water partition coefficient: 6500 L/kg
- Melting point: -67 °C
- Reaction half-life estimates for
- Air: 2.3e+04 hr
- Water: 1e+08 hr
- Soil: 1e+08 hr
- Sediment: 1e+08 hr

Degradation half-lives were set to very long but non-infinite values to avoid model instability. Emissions were permuted to varying combinations of air, water and soil at the unrealistic rate of 1 tonne/hour (cf. <100 tonnes/year as registered). Only values for the three individual emission cases are reported here.

Results and discussion

Percent distribution in media

Air (%):

100

Water (%):

0

Soil (%):

0.005

Sediment (%):

0

Other distribution results:

Above result for 100% release to air.

Results for 100% release to water as follows:
Air, 11.2%
Water, 45.5%
Soil, 0.000519%
Sediment, 43.3%

Results for 100% release to soil as follows:
Air, 97.5%
Water, 0.000325%
Soil, 2.53%
Sediment, 0.00031%

Any other information on results incl. tables

It should be noted that the majority of the annual volume of HFE s-601 is used in stationary heat transfer systems. Releases to soil or water are expected to be rare. As indicated by model results for 100% release to air, essentially all HFE s-601 will remain in the atmospheric compartment if released to air.

The model in EPI Suite is a direct adaptation of EQC model developed by Mackay and co-workers.  While it uses the same equations and exactly the same default values as the stand-alone application, it was adapted specifically for use in EPI Suite.  The Episuite implementation is notable for ease of use and is frequently utilized in regulatory contexts.  However, the model is often incompletely parameterized, and as a result physical-chemical property estimates from other Episuite modules are used to parameterize the fugacity model. The use of estimated physical-chemical properties, rather than experimental values, leads to unrepresentative fugacity model outputs. The results presented in this study summary are based on full fugacity model parameterization with dossier data and are to be used in preference to a basic model run.

Applicant's summary and conclusion

Conclusions:

HFE s-601 will remain in the atmospheric compartment if released to the air. Distribution to soil, water, or sediment are expected to be negligible.

Executive summary:

Distribution modeling was done using the Mackay level III fugacity module within Episuite v.4.11. The model was parameterized as completely as possible using data from the technical dossier. HFE s-601 will remain in the atmospheric compartment if released to the air.  Distribution to soil, water, or sediment are expected to be negligible. The model is limited in terms of its ability to predict distribution of volatile and insoluble substances, but is frequently used in regulatory settings to provide an initial estimate of fate until more sophisticated models such as NewEQC are run. The calculation method is therefore deemed to be acceptable and the result is considered reliable with restrictions.