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EC number: 248-289-4 | CAS number: 27176-87-0
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:
- Dodecylbenzenesulphonic acid
- EC Number:
- 248-289-4
- EC Name:
- Dodecylbenzenesulphonic acid
- Cas Number:
- 27176-87-0
- Molecular formula:
- C18H30O3S
- IUPAC Name:
- Dodecylbenzenesulfonic acid
- Test material form:
- liquid
- Details on test material:
- SMILES : O=S(=O)(c1ccc(cc1)CCCCCCCCCCCC)OCHEM : Benzenesulfonic acid, dodecyl-MOL FOR: C18 H30 O3 S1 MOL WT : 326.50
Constituent 1
Study design
- Test substance input data:
- - Parameters as per physicochemical summary data.
- Reaction half-life estimates for:
- Air: 15.69 hr (from AOPWIN)
- Water: 360 hr (Based on Biowin)
- Soil: 720 hr
- Sediment: 3240 hr
- Environmental properties:
- - Environmental compartment sizes and character as per the TGD
Results and discussion
Percent distribution in media
- Air (%):
- 0.641
- Water (%):
- 18.6
- Soil (%):
- 74
- Sediment (%):
- 6.79
- 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-
Molecular Wt: 326.5
Henry's LC : 6.27e-008 atm-m3/mole (Henrywin program)
Vapor Press : 7.93e-011 mm Hg (Mpbpwin program)
Liquid VP : 2.57e-009 mm Hg (super-cooled)
Melting Pt : 178 deg C (Mpbpwin program)
Log Kow : 4.78 (Kowwin program)
Soil Koc : 1.24e+004 (KOCWIN MCI method)
TABLE 1
|
Mass Amount (percent) |
Half-Life (hr) |
Emissions
(kg/hr) |
Air |
0.641 |
15.7 |
1000
|
Water |
18.6 |
360 |
1000
|
Soil |
74 |
720 |
1000
|
Sediment |
6.79 |
3.24e+003 |
0 |
TABLE 2A
|
Fugacity (atm) |
Reaction (kg/hr) |
Advection (kg/hr) |
Reaction (percent) |
Advection (percent) |
Air |
2.53e-014 |
525 |
119 |
17.5 |
3.96 |
Water |
3.24e-013 |
663 |
344 |
22.1 |
11.5 |
Soil |
4.92e-014 |
1.32e+003 |
0 |
44 |
0 |
Sediment |
2.03e-013 |
26.9 |
2.52 |
0.897 |
0.0839 |
Persistence Time: 618 hr
Reaction Time: 731 hr
Advection Time: 3.98e+003 hr
Percent Reacted: 84.5
Percent Advected: 15.5
Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):
Air: 15.69
Water: 360
Soil: 720
Sediment: 3240
Biowin estimate: 2.843 (weeks)
Advection Times (hr):
Air: 100
Water: 1000
Sediment: 5e+004
Applicant's summary and conclusion
- Conclusions:
- Dodecylbenzenesulphonic acid has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore Dodecylbenzenesulphonic acid 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 3.24e-013 (atm), in air (atm) 2.53e-014 and soil 4.92e-014 (atm) and sediment to be 2.03e-013 (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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