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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:
2014
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

Constituent 1
Chemical structure
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 dodecylbenzenesulphonate
Test material form:
solid: compact
Details on test material:
not applicable. QSAR model

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.