Reaction mass of Benzene sulfonic acid, hexadecyl(sulfophenoxy)-,disodium salt and Benzene sulfonic acid, - oxibis[hexadecyl]-, disodium salt

Distribution modelling

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:

2005

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Non-GLP but accepted calculation method

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to same study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2005

Materials and methods

Model:

other: Calculation according to Mackay Level I and III Fugacity Models, Level I model version 2.11, Level III model version 2.70.

Calculation programme:

Mackay, D. (2001). Multimedia Environmental Models: The Fugacity Approach. Lewis Publishers, CRC Press, Boca Raton, Florida. Models available at:
http://www.trentu.ca/cemc/models.html

Release year:

2 003

Media:

other: air-water-soil-sediment

Test material

Test material information

Constituent 1

Reference substance name:

-

EC Number:

405-430-6

EC Name:

-

Cas Number:

65143-89-7

Molecular formula:

UVCB

IUPAC Name:

Reaction mass of Benzene sulfonic acid, hexadecyl(sulfophenoxy)-,disodium salt and Benzene sulfonic acid, - oxibis[hexadecyl]-, disodium salt

Details on test material:

DOWFAX 8390 Surfactant (Sodium Salt)
CAS # 65143-89-7

Study design

Test substance input data:

Level I model version 2.11, Level III model version 2.70. Obtained from the Canadian Environmental Modeling Centre, Trent University, Peterborough, Ontario, Canada
Input Parameters for Level I Model:
Property Value Source
Data Temperature (°C) 25
Chemical Type 1 Type 1 indicates chemical can partition into all
environmental compartments
Molecular Mass (g/mol) 599 Calculated from molecular structure
Water Solubility (g/m3) 100,000 Estimated value based on formulation composition [2]
Vapor Pressure @ 25°C (Pa) 1 E-12 Estimated value [3]
Melting Point (°C) 320 Estimated value [3]
Log Kow
Octanol-Water Partition Coefficient 5.9 Estimated value [4]
Amount of Chemical input (kg) 100,000 Level I Default Value [1]


Input Parameters for Level III Model:
Property Value Source
Data Temperature (°C) 25
Chemical Type 1 Type 1 indicates chemical can partition into all
environmental compartments
Molecular Mass (g/mol) 599 Calculated from molecular structure
Water Solubility (g/m3) 100,000 Estimated value based on formulatio composition [2]
Vapor Pressure @ 25°C (Pa) 1 E-12 Estimated value [3]
Melting Point (°C) 320 Estimated value [3]
Estimated Henry’s Law Constant (H)
(Pa m3/mol) 6.0 E-15 Calculated by Level I Fugacity Model [1]
Log Kow
Octanol-Water Partition Coefficient 5.9 Estimated value [4 ]
Amount of Chemical input (kg/hr) 1,000 per Level III Default Values [1]
compartment
Reaction Half-lives (hr) Input to Level III Model
Air (vapor phase) *11 Estimated value [3]
Water (no susp. solids) 3600 Estimated value [5]
Soil 96 Estimated value [6]
Sediment 168 Estimated value [7]
Suspended Sediment **1.0 E 11
Fish **1.0 E 11
Aerosol **1.0 E 11

**Default value used in Level III model when reaction is expected to be negligible in this compartment

Environmental properties:

See input data

Results and discussion

Percent distribution in media

Air (%):

0.1

Water (%):

0.1

Soil (%):

97.6

Sediment (%):

2.2

Other distribution results:

Fugacity Level I: Distribution among air, water, soil, and sediments
Percentage and amount distributed to
Emission Scenario Air Water Soil Sediment
100,000 kg total emissions <0.1 % 0.1 % 97.6 % 2.2 %
<1 kg 139kg 97619 kg 2169 kg

Any other information on results incl. tables

Fugacity Level III: Distribution among air, water, soil, and sediments

 

Emission Scenario	Percentage and amount distributed to				Residence Time (days) [without advection in brackets]
	Air	Water	Soil	Sediment
1,000 kg/hr to Air	<0.1 % <1 kg	8.7 % 13323 kg	86.9 % 1.33 x 10^5kg	4.4 % 6746 kg	6  [6]
1,000 kg/hr to Water	<0.1 % <1 kg	66.4 % 3.12 x 10^5kg	<0.1 % <1 kg	33.6 % 1.58 x 10^5kg	20 [29]
1,000 kg/hr to Soil	<0.1 % <1 kg	<0.1 % 11 kg	100.0 % 1.39 x 10^5kg	<0.1 % 6 kg	6  [6]
1,000 kg/hr simultaneously to Air, Water, and Soil	<0.1 % <1 kg	42.7 % 3.25 x 10^5kg	35.6 % 2.71 x 10^5kg	21.6 % 1.65 x 10^5kg	11 [12]

Bold indicates most likely emission distribution, based on use patterns

Applicant's summary and conclusion

Conclusions:

DOWFAX 8390 Surfactant has little potential to volatilize from aqueous solution, based on the very low estimated Henry's Law constant (6 E-15 Pa m3/mol). The compound has a low potential to bioaccumulate in aquatic organisms based on the high water solubility and low log Kow value (log Kow <1.82). Major applications for the alkyl diphenyl oxide disulfonate surfactants include emulsion polymerization and institutional and industrial cleaning. Based on the physical and chemical properties and known uses of DOWFAX 8390 Surfactant, the compound will be released primarily into water. Assuming release into water only, the Level III fugacity model predicts that the compound will be distributed between the water and sediment compartments with a residence time of approximately 20 days. Biodegradation is the major degradation process that affects the predicted residence time for the compound.

Distribution of surface active agents (i.e. surfactants) is governed by interfacial distributions and not by equilibrium partitioning. Thus, the output of the Level I and Level III fugacity models for DOWFAX 8390 Surfactant are speculative, at best. Also, note that DOWFAX 8390 Surfactant will be ionized in solution due to the low pKa of the sulfonate groups (estimated pKa < 2 )Therefore, partitioning from water to air (i.e. volatilization) or from water to organic phases (i.e. octanol/water partition coefficient) may be significantly less than that predicted for the neutral (uncharged) molecule.

Executive summary:

The environmental distribution and transport of DOWFAX 8390 Surfactant (C18 linear alkyl diphenyl oxide disulfonate, sodium salt) between environmental compartments (air, water, soil, and sediments) was predicted using Level I and Level III fugacity models. Input values required for the Level I model include molecular weight, melting point, water solubility, vapor pressure, and octanol water partition coefficient. In addition to these parameters, the Level III model requires input of measured or estimated half-lives for reaction in air, water, soil. and sediments. The Level I model estimates the Henry's Law constant for the compound, and predicts the distribution of the compound ktween the environmental compartments assuming that equilibrium is attained. The Level III model incorporates transport rates into and between environmental compartments, and allows for losses of the compound due to advection or degradation processes.

DOWFAX 8390 Surfactant has little potential to volatilize from aqueous solution, based on the very low estimated Henry's Law constant (6 E-15 Pa m3/mol). The compound is expected to have a low potential to bioaccumulate in aquatic organisms based on high water solubility and low log Kow value (<1.82). Major applications for the alkyl diphenyl oxide disulfonate surfactants include emulsion polymerization and institutional and industrial cleaning. Based on the physical and chemical properties and known uses of DOWFAX 8390 Surfactant, the compound will be released primarily into water. Assuming release into water only, the Level III fugacity model predicts that the compound will be distributed between the water and sediment compartments with a residence time of approximately 20 days. Biodegradation is the major degradation process that affects the predicted residence time for the compound.

Distribution of surface active agents (i.e. surfactants) is governed by interfacial distributions and not by equilibrium partitioning. Thus, the output of the Level I and Level III fugacity models for DOWFAX 8390 Surfactant are speculative, at best. Also, note that DOWFAX 8390 Surfactant will be ionized in solution due to the low pKa of the sulfonate groups (estimated pKa < 2 )Therefore, partitioning from water to air (i.e. volatilization) or from water to organic phases (i.e. octanol/water partition coefficient) may be significantly less than that predicted for the neutral (uncharged) molecule.