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Transport and distribution

Adsorption / desorption

 

 

The log of the adsorption coefficient(KOC) of Calcium dodecylbenzenesulphonate was estimated to be log KOC = 3.8864 which is equal to a KOC value of 7699 using the KOCWIN v2.00 QSARmethod.

 

 

KOCWIN Program (v2.00) Results:

SMILES : CCCCCCCCCCCCc1ccc(S(=O)(=O)O[Ca]OS(=O)(=O)c2ccc(CCCCCCCCCCCC)cc2)cc1

CHEM : Benzenesulfonic acid, dodecyl-, calcium salt

MOL FOR: C36 H58 O6 S2 Ca1

MOL WT : 691.06

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 21.781

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 11.9543

Fragment Correction(s):

2 Miscellaneous S(=O) group .......... : -2.5960

Corrected Log Koc .................................. : 9.3583

Estimated Koc: 2.282e+009 L/kg <===========

Koc Estimate from Log Kow:

-------------------------

Log Kow (User entered ) ......................... : 4.77

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.5635

Fragment Correction(s):

2 Miscellaneous S(=O) group .......... : 0.3229

Corrected Log Koc .................................. : 3.8864

Estimated Koc: 7699 L/kg <=========

 

      

 Henry's Law constant

 

 The estimated Henrys Law Constant (25 deg C) measured by calculation from EPI SuiteTM v4.1, HENRYWIN v3.20 Program was 1.093E-010 atm-m3/mole ( (1.108E-005 Pa-m3/mole) , which is almost zero.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency).

 

 

Distribution modelling.

 

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.

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.

 

 

    

Other distribution data

 

 

These results suggest for Calcium dodecylbenzenesulphonate that direct and indirect exposure from distribution in media is unlikely.

Based on low vapor pressure and low estimated log Pow, expected to partition to water and soil. Not expected to partition to air, sediments or biota.

 

Therefore testing for distribution in media does not need to be performed.

 

The estimated STP Fugacity Model and Volatilization From Water were measured by calculation from EPI SuiteTM v4.1 Program.

This is Exposure Assessment Tools and Models made from EPA (Environmental Protection Agency) .

 

                                 Volatilization From Water

                           =========================

 

Chemical Name: Benzenesulfonic acid, dodecyl-, calcium salt

 

Molecular Weight   : 691.06 g/mole

Water Solubility   : 3.477E-011 ppm

Vapor Pressure     : 4.18E-021 mm Hg

Henry's Law Constant: 1.09E-010 atm-m3/mole (calculated from VP/WS)

 

                                        RIVER        LAKE    

                                       ---------        ---------

Water Depth    (meters):      1                1         

Wind Velocity   (m/sec):      5                0.5       

Current Velocity (m/sec):     1                0.05      

 

     HALF-LIFE (hours) :  1.408E+007       1.536E+008

     HALF-LIFE (days ) :  5.867E+005       6.4E+006  

     HALF-LIFE (years) :  1606                   1.752E+004

 

 

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility

===============================================================

  (using 10000 hr Bio P,A,S)

PROPERTIES OF: Benzenesulfonic acid, dodecyl-, calcium salt

-------------

Molecular weight (g/mol)                              691.06

Aqueous solubility (mg/l)                             3.477E-011

Vapour pressure (Pa)                                  5.57288E-019

               (atm)                                           5.5E-024

               (mm Hg)                                     4.18E-021

Henry 's law constant (Atm-m3/mol)           1.09313E-010

Air-water partition coefficient                      4.47058E-009

Octanol-water partition coefficient (Kow)   1.34896E+014

Log Kow                                                       14.13

Biomass to water partition coefficient           2.69793E+013

Temperature [deg C]                                   25

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h):

         -Primary tank       0.00    10000.00      10000.00

         -Aeration tank      0.00    10000.00      10000.00

         -Settling tank      0.00    10000.00      10000.00

 

                              STP Overall Chemical Mass Balance:

                                      ---------------------------------

                                         g/h              mol/h         percent

 

Influent                         1.00E+001        1.4E-002       100.00

 

Primary sludge              5.99E+000        8.7E-003       59.89

Waste sludge                 3.34E+000        4.8E-003       33.36

Primary volatilization    1.10E-017        1.6E-020        0.00

Settling volatilization    2.44E-017        3.5E-020        0.00

Aeration off gas            6.01E-017        8.7E-020        0.00

 

Primary biodegradation  1.75E-002        2.5E-005        0.18

Settling biodegradation   4.26E-003        6.2E-006        0.04

Aeration biodegradation 5.61E-002        8.1E-005        0.56

 

Final water effluent        5.96E-001        8.6E-004        5.96

 

Total removal                 9.40E+000        1.4E-002       94.04

Total biodegradation       7.79E-002        1.1E-004        0.78

 

 

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