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EC number: 247-557-8 | CAS number: 26264-06-2
Distribution modelling
Administrative data
- Endpoint:
- distribution modelling
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment. Recognised method of fugacity calculations.
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- EPI Suite v 4.1/Level III Fugacity Model
- Author:
- US EPA
- Year:
- 2 014
- Bibliographic source:
- http://epa.gov/oppt/exposure/pubs/episuite.htm
Materials and methods
- Model:
- calculation according to Mackay, Level III
- Calculation programme:
- EPI Suite v 4.1/Level III Fugacity Model
- Release year:
- 2 011
- Media:
- other: all
Test material
- Reference substance name:
- Calcium dodecylbenzenesulphonate
- EC Number:
- 247-557-8
- EC Name:
- Calcium dodecylbenzenesulphonate
- Cas Number:
- 26264-06-2
- Molecular formula:
- C36H58CaO6S2
- IUPAC Name:
- calcium bis(2-undecylbenzene-1-sulfonate)
- Test material form:
- solid: compact
- Details on test material:
- not applicable. QSAR model
Constituent 1
Study design
- Test substance input data:
- - Parameters as per physicochemical summary data.
- Reaction half-life estimates for:
Air: 7.915
Water: 1440
Soil: 2880
Sediment: 1.296e+004
- Environmental properties:
- - Environmental compartment sizes and character as per the TGD
Results and discussion
Percent distribution in media
- Air (%):
- 0.136
- Water (%):
- 12
- Soil (%):
- 87.5
- Sediment (%):
- 0.326
- Susp. sediment (%):
- 0
- Biota (%):
- 0
- Aerosol (%):
- 0
- Other distribution results:
- The figures above represent the first emission scenario shown below
Any other information on results incl. tables
Level III Fugacity Model (Full-Output):
=======================================
Chem Name : Benzenesulfonic acid, dodecyl-, calcium salt
Molecular Wt: 691.06
Henry's LC : 1.09e-010 atm-m3/mole (calc VP/Wsol)
Vapor Press : 4.18e-021 mm Hg (Mpbpwin program)
Liquid VP : 6.82e-018 mm Hg (super-cooled)
Melting Pt : 350 deg C (Mpbpwin program)
Log Kow : 14.1 (Kowwin program)
Soil Koc : 2.28e+009 (KOCWIN MCI method)
TABLE 1
|
Mass Amount (percent) |
Half-Life (hr) |
Emissions
(kg/hr) |
Air |
0.136 |
7.92 |
1000
|
Water |
12 |
1.44e+003 |
1000
|
Soil |
87.5 |
2.88e+003 |
1000
|
Sediment |
0.326 |
1.3e+004 |
0 |
TABLE 2A
|
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (percent) |
Advection (percent) |
Air |
2.1e-023 |
686 |
78.4 |
22.9 |
2.61 |
Water |
8.09e-023 |
332 |
690 |
11.1 |
23 |
Soil |
8.08e-022 |
1.21e+003 |
0 |
40.4 |
0 |
Sediment |
1.35e-022 |
1 |
0.375 |
0.0334 |
0.0125 |
Persistence Time: 1.92e+003 hr
Reaction Time: 2.58e+003 hr
Advection Time: 7.48e+003 hr
Percent Reacted: 74.4
Percent Advected: 25.6
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 7.915
Water: 1440
Soil: 2880
Sediment: 1.296e+004
Biowin estimate: 2.119 (months )
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
Applicant's summary and conclusion
- Conclusions:
- Calcium dodecylbenzenesulphonate has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore Calcium dodecylbenzenesulphonate will be almost exclusively be found in soil and surface water.
- Executive summary:
Mackay fugacity modelling (level 3) indicates that, taking into account degradation and using inflow parameters which are consistent with the known production tonnage of this substance in, fugacity coefficient indicates that environmental concentrations in water are predicted to be 8.09e-023 (atm), in air (atm) 2.1e-023 and soil 8.08e-022 (atm) and sediment to be 1.35e-022 (atm).
These are negligible low levels. This can be considered a worse case prediction as it assumes all product is emitted with no emission control systems used.
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