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Diss Factsheets

Environmental fate & pathways

Endpoint summary

Administrative data

Description of key information

Additional information

Transport and distribution

Adsorption / desorption


The log of the adsorption coefficient (KOC) of sodium cumenesulphonate was estimated to be log KOC = 1.6805 which is equal to a KOC value of 47.92 using the KOCWIN v2.00 QSARmethod.


KOCWIN Program (v2.00) Results:


SMILES : O([Na])S(=O)(=O)c1ccc(cc1)C(C)C

CHEM   : Benzenesulfonic acid, (1-methylethyl)-, sodium salt

MOL FOR: C9 H11 O3 S1 Na1

                Koc may be sensitive to pH!

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


 Koc Estimate from MCI:


        First Order Molecular Connectivity Index  ........... :  5.910

        Non-Corrected Log Koc (0.5213 MCI + 0.60)  .......... :  3.6805

        Fragment Correction(s):

                 1   Sulfonic acid (-S(=O)-OH) .............  : -2.0000

        Corrected Log Koc  .................................. :  1.6805


                        Estimated Koc:  47.92  L/kg   <===========


 Koc Estimate from Log Kow:


        Log Kow  (Kowwin estimate)  ......................... : -1.50

        Non-Corrected Log Koc (0.55313 logKow + 0.9251)  .... :  0.0954

        Fragment Correction(s):

                 1   Sulfonic acid (-S(=O)-OH) .............  :  0.0000

        Corrected Log Koc  .................................. :  0.0954


                        Estimated Koc:  1.246  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 4.91E-009 atm-m3/mole (4.98E-004 Pa-m3/mole , which is almost zero.

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




Distribution modelling.


Sodium cumenesulphonate has no affinity to be in air and sediment. The direct emissions to soil and surface water are significant, therefore sodium cumenesulphonate 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  4.9e-014 (atm), in air (atm) 2.46e-014 and soil 1.16e-012 (atm) and sediment to be   4.34e-014 (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 sodium cumenesulphonate 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, (1-methylethyl)-, sodium salt


Molecular Weight   : 222.24 g/mole

Water Solubility   : -----

Vapor Pressure     : -----

Henry's Law Constant: 4.91E-009 atm-m3/mole (estimated by Bond SAR Method)


                                        RIVER            LAKE

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

Water Depth    (meters):   1                1         

Wind Velocity   (m/sec):   5                0.5       

Current Velocity (m/sec):   1                0.05      


     HALF-LIFE (hours) :  1.778E+005       1.939E+006

     HALF-LIFE (days ) :  7407             8.081E+004

     HALF-LIFE (years) :  20.28            221.2     


STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility


  (using 10000 hr Bio P,A,S)

PROPERTIES OF: Benzenesulfonic acid, (1-methylethyl)-, sodium salt


Molecular weight (g/mol)                              222.24

Aqueous solubility (mg/l)                             0

Vapour pressure (Pa)                                  0

               (atm)                                 0

               (mm Hg)                               0

Henry 's law constant (Atm-m3/mol)                    4.91E-009

Air-water partition coefficient                       2.00804E-007

Octanol-water partition coefficient (Kow)             0.0316228

Log Kow                                               -1.5

Biomass to water partition coefficient                0.806325

Temperature [deg C]                                   25

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

         -Primary tank       0.04       16.10      10000.00

         -Aeration tank      0.04       16.10      10000.00

         -Settling tank      0.04       16.10      10000.00


 STP Overall Chemical Mass Balance:


                            g/h              mol/h         percent


Influent                   1.00E+001        4.5E-002       100.00


Primary sludge             2.50E-002        1.1E-004        0.25

Waste sludge               1.50E-001        6.8E-004        1.50

Primary volatilization     2.68E-006        1.2E-008        0.00

Settling volatilization    7.29E-006        3.3E-008        0.00

Aeration off gas           1.80E-005        8.1E-008        0.00


Primary biodegradation     1.76E-003        7.9E-006        0.02

Settling biodegradation    5.27E-004        2.4E-006        0.01

Aeration biodegradation    6.93E-003        3.1E-005        0.07


Final water effluent       9.82E+000        4.4E-002       98.15


Total removal              1.85E-001        8.3E-004        1.85

Total biodegradation       9.22E-003        4.1E-005        0.09