Hexafluoropropene, oxidized, oligomers, reduced, fluorinated

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

supporting study

Study period:

2015

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Model calculation using an accepted model

Data source

Reference

Reference 1

Reference Type:

other: calculation based on CEMC New EQC model V.1.0

Title:

Environmental Fate of GALDEN LMW

Author:

Solvay

Year:

2015

Bibliographic source:

"New EQC model "Canadian Centre for Environmental Modelling and Chemistry, Trent University, Trent University, Peterborough, Ontario, Canada.

Reference 2

Reference Type:

publication

Title:

Assessing the Fate of New and Existing Chemicals: A Five Stage Process

Author:

Mackay D, Paterson, S., Kicsi, G., Di Guardo, A., Cowan, C.E.

Year:

1996

Bibliographic source:

Environ. Toxicol. Chem. 15 No.9 , 1618-1626

Reference 3

Reference Type:

publication

Title:

Evaluating the Environmental Fate of a Variety of Types of Chemicals Using the EQC Model

Author:

Mackay D, Paterson, S., Di Guardo, A., Cowan, C.E.

Year:

1996

Bibliographic source:

Environ. Toxicol. Chem. 15 No.9, 1627- 1637

Reference 4

Reference Type:

publication

Title:

Assessment of Chemical Fate in the Environment Using Evaluative, Regional and Local-Scale Models: Illustrative Application to Chlorobenzene and Linear Alkylbenzene Sulfonates

Author:

Mackay D, Paterson, S., Kicsi, G., Cowan, C.E., Di Guardo, A., Kane, D.M.

Year:

1996

Bibliographic source:

Environ. Toxicol. Chem. 15 No.9, 1638-1648

Materials and methods

Model:

calculation according to Mackay, Level I

Calculation programme:

CEMC New EQC model, Version 1.00 Beta - March 2011
developed by CEMC (The Canadian Centre for Environmental Modelling and Chemistry)

Release year:

2 011

Media:

air - biota - sediment(s) - soil - water

Test material

Test material information

Constituent 1

Reference substance name:

Hexafluoropropene, oxidized, oligomers, reduced, fluorinated

EC Number:

500-537-5

EC Name:

Hexafluoropropene, oxidized, oligomers, reduced, fluorinated

Cas Number:

161075-00-9

Molecular formula:

R-O(C3F6O)m-R with R= - CF3, - C2F5, -CF2H

IUPAC Name:

1,1,1,2,3,3-hexafluoro-2,3-bis(1,1,2,2,2-pentafluoroethoxy)propane; 1,1,1,2,3,3-hexafluoro-2-(1,1,2,2,2-pentafluoroethoxy)-3-(trifluoromethoxy)propane; 1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)-2-(trifluoromethoxy)propane; 1,1,1,2,3,3-hexafluoro-3-{[1,1,1,2,3,3-hexafluoro-3-(trifluoromethoxy)propan-2-yl]oxy}-2-(trifluoromethoxy)propane; 1,1,1,3,3,4,6,6,7,9,9,10,12,12,12-pentadecafluoro-4,7,10-tris(trifluoromethyl)-2,5,8,11-tetraoxadodecane; 1-(difluoromethoxy)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,2-pentafluoroethoxy)propane; 2,2,3,5,5,6-hexafluoro-3,6-bis(trifluoromethyl)-1,4-dioxane; 2-(difluoromethoxy)-1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propane

Test material form:

other: liquid

Study design

Test substance input data:

- Molar mass: 441 g/mol (typical mean value for GALDEN HT70)
- Data temperature: 20°C
- Water solubility: 0.47 mg/L
- Vapour pressure: 14700 Pa (typical value for GALDEN HT70)
- log Pow: 5.58
- Melting point: -110°C
- Koc = 5500 (average value, calculated basing on experimental data. Ref: Chemservice 2013)

Partition coefficients (entered by the user):
Ksow (Soil-Water) = 110 (calculated)
Ksew (Sediment-Water) = 220 (calculated)
Ksus (Suspended Sediment-Water) = 1100 (calculated)

Partition coefficients (Re-elaborated by the model):
All are dimensionless on a volume basis (calculated)
Air-Water : 5659
Sediment-Water: 528
Suspended Particle-Water: 1650
Fish-Water: 19010
Soil-Water: 264
Aerosol-Air: 408

- Reaction half-life estimates for:
- Air: 3.5 10E6 hours (400 years), Ref: Young et al, 2006
- Water: 10E11 (Basing on Chemical structure negligible degradation in water is expected)
- Soil: 10E11 (Basing on Chemical structure negligible degradation in soil is expected)
- Sediment: 10E11 (Basing on Chemical structure negligible degradation in sediment is expected)
- Suspended sediment: 10E11 (Basing on Chemical structure negligible degradation in sediment is expected)

Environmental properties:

DEFAULT PARAMETERS of the Model

Compartment Dimensions
Area (m²) Depth (m) Volume (m³)
Air 1,00E+11 1000 1E+14
Water 1,00E+10 20 2E+11
Soil 9,00E+10 0,2 1,80E+10
Sediment 1,00E+10 0,05 5,00E+08

NOTE: In Level 1 and Level 2 calculations, the air and/or water fractions of the soil and sediment compartments do not contribute to the Z value of those compartments. Only the solid components of these two compartments may contain chemical.

Phase Properties

Volume Fraction/ Density (kg/m³)
Air Compartment D: 1,20E+00
Gas Phase V: 1,00E+00 D:1,2
Aerosol (solid) V: 2,00E-11 D:2000
Water Compartment D: 1000,0025
Water (liquid) V:1,00E+00 D:1000
Suspended Sediment V:5,00E-06 D:1500
Fish V:1,00E-06 D:1000
Soil Compartment D:1500,24
Pore Air V:0,2 D:1,2
Pore Water V:0,3 D:1000
Soil Solids V:0,5 D:2400
Sediment Compartment D:1280
Sediment Solids V:0,2 D:2400
Pore Water V:0,8 D:1000

Fish Lipid Content 0,05 g/g
Suspended Sediment OC Content 0,2 g/g
Soil Solids OC Content 0,02 g/g
Sediment Solids OC Content 0,04 g/g

Advective Residence Time (hours)
Air 100
Water 1000
Soil N/A
Sediment 50000

Transport Velocities and Mass Transfer Coefficients (MTCs)
m/h m/year
Air side air-water MTC 5 4,38E+04
Water side air-water MTC 0,05 4,38E+02
Rain rate 0,0001 8,76E-01
Aerosol deposition velocity 6,00E-10 5,26E-06
Soil air phase diffusion MTC 0,02 1,75E+02
Soil water phase diffusion MTC 1,00E-05 8,76E-02
Soil air boundary layer MTC 5 4,38E+04
Sediment-water MTC 1,00E-04 8,76E-01
Sediment deposition velocity 5,00E-07 4,38E-03
Sediment resuspension velocity 2,00E-07 1,75E-03
Soil water runoff rate 5,00E-05 4,38E-01
Soil solids runoff (erosion) rate 1,00E-08 8,76E-05

Results and discussion

Percent distribution in media

Air (%):

100

Water (%):

0

Soil (%):

0

Sediment (%):

0

Susp. sediment (%):

0

Biota (%):

0

Other distribution results:

LEVEL I
The fugacity in the compartments is 5,53E-06 Pa and the corresponding activity is 3,76E-10. At saturation conditions the fugacity would be 14700 Pa, i.e. the liquid vapor pressure, and the activity would be 1.0

Any other information on results incl. tables

Level II

Assuming a constant input of 1000 kg/h and equilibrium between the air, water, soil and sediment compartments, the percentage distribution between phases is identical to that in the Level I simulation. The total amount of GALDEN LMW in the system is 99998 kg, and the residence times are as follows:

 

By reaction, 5,06E+06 hours or 2,11E+05 days (i.e., the overall reaction persistence).

           By advection, 100 hours or 4,17 days.

           In total, 100,00 hours or 4,17 days (note that the above times add reciprocally).

 

The fugacity in all compartments is 5,53E-06 Pa, corresponding to an activity of 3,76E-10.

 

Level III

In this simulation it is assumed that the chemical is emitted into the system by the modes of entry and at the rates listed below:

Into air                       1000   kg/h    100     %

Into water                   0         kg/h    0         %

Into soil                      0         kg/h    0         %

Into sediment  0         kg/h    0         %

Into system (total)      1000   kg/h    100     %

 

In Level III calculations, there are four bulk compartments consisting of two or more phases. Air contains a gas phase and a solid aerosol phase; water includes liquid, suspended sediment, and fish phases; soil consists of pore air, pore water and solid phases; and sediment includes water and solid phases.  The four bulk compartment fugacities are now different and reflect the mode of entry and relative reaction, advection, and intercompartmental transport rates.

COMPARTMENT	Amount (kg)		Amount (%)		Concentration (g/m³)
Air (bulk)	99998	kg	100,00	%	1,00E-06	g/m³
Gas Phase	99998	kg	100,00	%	1,00E-06	g/m³
Aerosol (solid)	8,16E-04	kg	100,00	%	4,08E-04	g/m³
Water (bulk)	0,0266	kg	2,66E-05	%	1,33E-10	g/m³
Liquid Phase	0,0259	kg	2,59E-05	%	1,30E-10	g/m³
Susp. Sediment	2,14E-04	kg	2,14E-07	%	2,14E-07	g/m³
Fish (wet wgt.)	4,93E-04	kg	4,93E-07	%	2,46E-06	g/m³
Soil (bulk)	4,02	kg	4,02E-03	%	2,23E-07	g/m³
Pore Air	3,60	kg	3,60E-03	%	1,00E-06	g/m³
Pore Water	9,54E-04	kg	9,54E-07	%	1,77E-10	g/m³
Solids	0,420	kg	4,20-04	%	4,66E-08	g/m³
Sediment (bulk)	0,0204	kg	2,04E-05	%	4,09E-08	g/m³
Pore Water	1,54E-04	kg	1,54E-07	%	3,84E-10	g/m³
Solids	0,0203	kg	2,03E-05	%	2,03E-07	g/m³

The total mass of GALDEN LMW in the system is 1,00E+05 kg

The overall residence time is 100 hours or 4,17 days.

The reaction residence time is 5,06E+06 hours or 2,11E+05 days.

The advection residence time is 100 hours or 4,17 days.

 

 

The intercompartmental transport rates are as follows:

Air to water    9,10E-05        kg/h

Air to soil                   1,79    kg/h

Water to air    6,48E-05        kg/h

Water to sediment      1,20E-06        kg/h

Soil to air                    1,79    kg/h

Soil to water   8,37E-07        kg/h

Sediment to water      7,90E-07        kg/h

 

Applicant's summary and conclusion

Conclusions:

According to the model results, when emitted to the environment practically 100% of the substance is expected to distribute in the atmospheric compartment at every degree of complexity (Level I, II and III).
Distribution in water, soil, sediment are expected to be negligible.

Executive summary:

The environmental distribution of GALDEN LMW has been evaluated by the tool developed by the Canadian Centrefor Environmental Modelling and Chemistry, Trent University, Peterborough, Ontario (Canada), the New EQC (Equilibrium Criterion) model V.1.0 (2011).

According to the Mackay distribution model, three degrees of complexity are treated in this tool, Levels I and II assume thermodynamic equilibrium is achieved; Level II includes advective and reaction processes. Level III is a non-equilibrium, steady-state assessment of chemical fate in the environment.

The model is applicable to three types of chemicals: chemicals that partition into all media (Type 1), involatile chemicals (Type 2), and chemicals with zero or near-zero solubility (Type 3). GALDEN LMW is treated as Type 1 chemical.

 

For LEVEL I and LEVEL II predictions the default values of the model have been kept:

1) Total Mass of the chemical in the environment= 100000 kg

2) Emission rate = 1000 kg/h

 

For LEVEL III prediction, since basing on the substance properties only emissions to the atmosphere are expected, the following emission rates have been set:

- to air: 1000 kg/h

- to water: 0 kg/h

- to soil: 0 kg/h

- to sediment: 0 kg/h

 

According to the model results, when emitted to the environment practically 100% of the substance is expected to distribute in the atmospheric compartment at every degree of complexity (Level I, II and III).

Distribution in water, soil, sediment is expected to be negligible.