Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts

Distribution modelling

Administrative data

Endpoint:

distribution modelling

Type of information:

(Q)SAR

Adequacy of study:

key study

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:

1. SOFTWARE
Estimation Programs Interface (EPI) Suite for Microsoft Windows, v4.11 (US EPA, 2012)

2. MODEL (incl. version number)
EPIWIN/LEVEL3NT.EXE

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See section 'Test Material'.

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached QMRF.

5. APPLICABILITY DOMAIN
See attached QPRF.

6. ADEQUACY OF THE RESULT
- The model is scientifically valid (see attached QMRF).
- The model predicts partitioning of chemicals among air, soil, sediment, and water under steady state conditions for a default model "environment".
( mass amounts for the 4 compartments, the corresponding half-lives and the overall persistence, see also attached QPRF).
- See attached QPRF for reliability assessment.

Data source

Reference

Reference 1

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Reference 2

Reference Type:

other: Estimation software

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Author:

US EPA

Year:

2012

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA; November 2012

Reference 3

Title:

EPI Suite Version 4.11

Year:

2012

Bibliographic source:

LEV3EPI - Mackay, 1991, Mackay et al., 1992, 1996a

Materials and methods

Model:

calculation according to Mackay, Level III

Calculation programme:

The estimation for distribution in the environment was performed with the Level III Fugacity model of the scientifically accepted computer program EPIWIN by US-EPA was used for this purpose. The executable file is called LEVEL3NT.EXE. However, it is no stand-alone program; i.e. it cannot run on its own without access to the other software programs implicit in EPIWIN. The Level III model is steady-state, non equilibrium model.

Media:

other: air-water-soil-sediment

Test material

Test material information

Constituent 1

Reference substance name:

Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts

EC Number:

947-519-7

Molecular formula:

Too complex

IUPAC Name:

Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts

Test material form:

semi-solid (amorphous): gel

Details on test material:

not applicable

Study design

Test substance input data:

SMILES code of the representative structure for the UVCB substance, Henry's law constant, Melting Point, Boiling Point, water solubility, vapour pressure, logKow

Environmental properties:

Emission default values are used for estimation:
Air, water and soil: 1000 kg/h
Sediment: 0 kg/h

Results and discussion

Percent distribution in media

Air (%):

0.019

Water (%):

0.701

Soil (%):

38.6

Sediment (%):

60.6

Other distribution results:

Representative structure
Mass amounts: Air: 0.0187 %, water: 0.701 %, soil: 38.6 %, sediment: 60.6 %
Half-lives: Air: 4.44h, water: 4320 h (ca 1/2 year), soil: 8640 h (ca. 1 year), sediment: 38900 h (ca 4.44 years)
Persistence Time: 10700 h (ca. 1.22 years)

Any other information on results incl. tables

For the UVCB substance arepresentative structure of Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts was used to calculate the distribution in the environment.

A QPRF report has been created for the prediction.

The test chemical was assigned as "FALLS within applicability domain" for each prediction.

Table 2: Fugacity modelling (Level III fugacity model) for the representative structure of Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts at 25 °C.

Parameter	Method	Result
Level III Fugacity Model	Atmospheric compartment (air)	Mass amount: 0.0187 % Half-life: 4.44 h
	Aquatic compartment (water)	Mass amount: 0.701 % Half-life: 4320 h
	Terrestrial compartment (soil)	Mass amount: 38.6 % Half-life: 8640 h
	Sediment compartment	Mass amount: 60.6 % Half-life: 38900 h
	Persistence Time	10700 h

Applicant's summary and conclusion

Conclusions:

The study report describes a scientifically accepted calculation method to determine the soil adsorption coefficient using the US-EPA software EPIWIN/LEVEL3NT.EXE. No GLP criteria are applicable for the usage of this tool and the QSAR estimation is easily repeatable. one representative structures was used for the prediction.

Executive summary:

Distribution modelling for calcium sulfonate target substance (Reaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts) wasperformed using a representative structure of the target UVCB substance. (Chemservice S.A., 2017c). The Level III fugacity model of the scientifically accepted computer program EPIWIN by US-EPA was used for this purpose. The executable file is called LEVEL3NT.EXE.The software is no stand-alone version and it contains a direct adaption of the Level III fugacity model developed by Mackay (1991) and Mackay et al. (1996). Level III modelling assumes a steady-state, but no common equilibrium conditions between the different environmental compartments. Four main compartments are concerned: air, water, sediment and soil. Between these compartments, mass transport is modeled via volatilization, diffusion, deposition and runoff. A fixed temperature of 25 °C is assumed.In Epiwin the following substance properties were entered manually: Vapour pressure 0.00138 mm Hg, LogKow 5.38, Water solubility 0.0735 mg/L, Melting Point 69 °C, Boiling Point 223 °C, further default values are used, for example forbiodegradation rates,environmental emission rates andadvection lifetimes.

In general, disappearance of a chemical occurs via two processes: reaction and advection. The abiotic or biotic degradation belongs to reaction, whereas the removal from a compartment through losses other than degradation is called advection. The rate of advection is determined by a specific flow rate, which may be specified by the user. Furthermore, the user can specify emission rates; otherwise the default emission rate is equal amounts to air, water and soil. For the sediment compartment, no direct emissions are considered.If half-lives in the different compartments are known, the values should be entered manually. Otherwise, EPIWIN software BIOWIN (Biowin 3 – Ultimate Biodegradation Timeframe) and AOPWIN are used to make these estimations by default. If a chemical is susceptible to abiotic hydrolysis, HYDROWIN may be able to provide the half-life.If a combination of hydrolysis, photolysis and biodegradation is likely for the compound, the half-lives shall be converted to rate constants and added together. The resulting overall half-life should be entered into the modelling.The output of Biowin 3 cannot be used directly by the Level III mass balance model. The mean value is converted to a half-life using a set of conversion factors, which consider that 6 half-lives constitute complete degradation with first-order kinetics.

Ultimate biodegradation is generally slower under anaerobic conditions than under aerobic conditions. The program concerns aerobic conditions; only for sediment an anaerobic environment is assumed. The rate of ultimate degradation in sediment is on average one-ninth (1/9) of that in the water column.A further adjustment is taken into account: In general, the biodegradation rate in soil is, on average, one-half (1/2) that in water. Therefore, a half-life in soil twice that estimated for water is assigned.The default environmental emission rates are 1000 kg/h to air, water and soil (sediment: 0 kg/h), which may be altered manually.The advection lifetimes of the substance in air, water and sediment compartments are set to the default values of 100, 1000 and 50000 hours, respectively. These lifetimes are used to determine the advective flow rate (m³/h). If no advection to any compartment is expected, the lifetime should be set to some arbitrarily large value (such as 1E20); this effectively changes the advective flow rate to zero.A soil Koc value is also required for the fugacity model. By default, the connectivity-based adsorption coefficient is used (MCI result by KOCWIN).

Concerning the representative structure ofReaction products of benzenesulfonic acid, mono-C20-24 (even)-sec-alkyl derivs. para-, calcium salts, for the 4 compartments, i.e. air, water, soil and sediment, the following mass amounts are predicted for the representative structure: 0.0187 %, 0.701 %, 38.6 % and 60.6 %, respectively.The corresponding half-lives in the different compartments are predicted as: 4.44 h, 4320 h (ca. 1/2 year), 8640 h (ca. 1 year) and 38900 h (ca. 4.44 years), respectively. The overall persistence time gives a measure of how long the chemical remains in the model environment and is estimated as 10,700 h (ca. 1.22 years) for the test substance.