Cumene Sulfonic Acid and Its Ammonium, Calcium ...

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Environmental fate and pathways

 

Environmental exposure

 

 Sodium cumenesulphonate is produced by sulfonation (with Oleum (CAS-no.: 8014-95-7) of an aromatic hydrocarbon solvent (cumene(CAS-no.: 98-82-8; EINECS-no.: 202-704-5)in a discontinuous process, whereby water is removed.

The resulting aromatic sulfonic acid is neutralized using an appropriate base (e.g., sodium hydroxide) to produce Sodium cumenesulphonate . The Sodium cumenesulphonate  is ‘pure’ substances but is produced and transported in either aqueous solutions, typically at a 30-60% level of activity, or in granular solids typically at 90-95% level of activity.

The other components of granular solids include sodium sulphate and water. Liquid product is produced in a closed system. Granular product is produced by spray drying that includes source control and dust collection. Sodium cumenesulphonate  is manufactured for industrial/professional and consumer use and are not used as intermediates/derivatives for further chemical manufacturing processes or uses.

 

 

In the Sodium cumenesulphonate  reaction process, the measured concentrations of SO2, NaOH were 0.0026 and 0.0356 mg/m3, which were below the occupational exposure limit of 0.2 mg/m3 and 2 mg/m3, respectively. And the dust are emitted to atmosphere but the concentration of the substances were below 10% level of environmental emission standard (10 mg/m3).

All occurred waste organic solvents are burned by waste consignment treatment. Wastewater is treated chemically and biologically, and then it is discharged to wastewatertreatment plant. Most of the substance that is used in industrial and consumer products as surfactant and ingredient in detergents will be disposed of by the sewerage system. Exposure of the environment may occur mainly via effluents of STP’s and application of sewage sludge in agriculture.

 

Environmental fate

 

The environmental fate assessment for  Sodium cumenesulphonate  is based on US EPA’s Estimation Programs Interface (EPI) Suite. EPI Suite provides estimations of physical/chemical properties and environmental fate properties.

Based on the output of the model,  Sodium cumenesulphonate  is highly unlikely to bioaccumulate in the environment or aquatic organisms (i.e. fish) because the low value for the log Kow (-1.5).

 This also supports that the chemical is soluble in water such that it will exhibit mobility through the soil. In addition, the low log Koc (1.6805) further supports the expected soil mobility. The model-calculated suggest that the substance will biodegrade rapidly. The extremely low vapor pressure along with the short half life of approximately 39.329 hours indicates that if this chemical is present in the soil, it is not likely to be volatile and is expected to degrade rapidly.

The output parameters from the EPI Suite model support that any potential impacts of this chemical is expected to be very short-lived. This is because it is not likely to persist in water or microbial soils and sediments. As a result, the environmental fate Sodium cumenesulphonate  is not likely to be of concern.

 

Hydrolysis will be not a significant factor in determining the environmental fate of Sodium cumenesulphonate. No hydrolysable groups are present in the sodium cumenesulphonate.The substance is readily biodegradable.

 

 

Stability

 

Phototransformation in air

  

Using the AOPWIN QSAR model, the photochemical degradation rate of sodium cumenesulphonate in the atmosphere is  3.2636 E-12 cm3/molecule-sec, with a resultant predicted half live of  39.329 Hrs (  0.660 Days (12-hr day; 1.5E6 OH/cm3)).

OVERALL OH Rate Constant =   3.2636 E-12 cm3/molecule-sec

 HALF-LIFE =     3.277 Days (12-hr day; 1.5E6 OH/cm3)

 HALF-LIFE =    39.329 Hrs

 

 

Sodium cumenesulphonate has low vapor pressure (1.09E-009 Pa) indicating significant amounts of sodium cumenesulphonate are unlikely to be present in the atmosphere for photodegradation. The estimated half-life is about 39.329 hours (OH rate = 3.2636 E-12 cm3/ molecule-sec) with the AOPWIN (US EPA, 2011).

 If released to air, a vapor pressure of 8.19E-012 mm Hg at 25 deg C (8.19E-012 mm Hg is equivalent to vapour pressure of 1.09E-0093Pa) indicates significant amounts of Sodium cumenesulphonate are unlikely to be present in the atmosphere for photodegradation and therefore Sodium cumenesulphonate is not expected to be susceptible to direct photolysis by sunlight.

   

 

   

Phototransformation in water

 

Expert Judgement

 If released into water,   Sodium cumenesulphonate is not expected to adsorb to suspended solids and sediment based upon the estimated Koc value of 47.92  L/kg   . Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant is 3.774E-018 atm-m3/mole  (3.824E-013 Pa-m3/mole)  On this basis phototransformation in water is not expected .  

Therefore testing for Phototransformation in water does not need to be performed.  

 

Phototransformation in soil

If released to soil, Sodium cumenesulphonate is expected to have very high mobility based upon an estimated Koc of 47.92 Volatilization from moist soil surfaces is not expected to be an important fate process. 

Therefore testing for Phototransformation in soils does not need to be performed. 

 

Hydrolysis

 

 No hydrolysable groups are present in the sodium cumenesulphonate. The substance is readily biodegradable

 Biodegradation

 

The substance sodium cumenesulphonate is biodegradable (> 60% THCO2 within 28 days), more than 60% after 6 days.Biodegradation constitutes the primary elimination mechanism from the environment. Studies with sodium cumenesulphonate demonstrate rapid and complete biodegradation under aerobic conditions and sodium cumenesulphonate is considered to be readily biodegradable according to OECD criteria.

There is no known anaerobic biodegradation data on sodium cumenesulphonate. Due to the presence of the sulphonated aromatic group, sodium cumenesulphonate is not expected to biodegrade to a significant extent under anaerobic conditions. However, considering their ready aerobic biodegradability and their low potential for adsorption to sediment solids (log Kow), the presence of sodium cumenesulphonate in anaerobic environments is expected to be negligible.

  

Biodegradation in water:screening tests

 

The substance sodium cumenesulphonate is biodegradable (> 60% THCO2 within 28 days), more than 60% after 6 days.Biodegradation constitutes the primary elimination mechanism from the environment. Studies with sodium cumenesulphonate demonstrate rapid and complete biodegradation under aerobic conditions and sodium cumenesulphonate is considered to be readily biodegradable according to OECD criteria.

There is no known anaerobic biodegradation data on sodium cumenesulphonate. Due to the presence of the sulphonated aromatic group, sodium cumenesulphonate is not expected to biodegrade to a significant extent under anaerobic conditions. However, considering their ready aerobic biodegradability and their low potential for adsorption to sediment solids (log Kow), the presence of sodium cumenesulphonate in anaerobic environments is expected to be negligible.

 

  

Biodegradation in water and sediment: simulation tests

 

The study does not need to be conducted because the substance is ready biodegradable.

The test substance (Dodecylbenzenesulfonate as a read across for Sodium cumenesulphonate) decreased from 76.0 ppm to less than 0.6 ppm at 90h (Readily degradation).The biodegradation of the substance has three periods of rapid adsorption period, acclimation period, and degradation process. 1-Tetralone, 1-indanone, 4-methyl-1-tetralone, naphthalene were the decomposition products. 

 

In the study of Kubodera T, Muto T and Yamamoto T 1978 Dodecylbenzenesulfonate 14C (DBS-14C) was tested as model compound.

Biodegradation of Dodecylbenzenesulfonate 14C(DBS-14C)at76ppmwas measured>90% after90hoursand test temperature was maintained at 24deg C.

DBS decreased from 76.0 ppm to less than 0.6 ppm at 90h (Readily degradation).The biodegradation of DBS-14C has three periods of rapid adsorption period, acclimation period, and degradation process. 1-Tetralone, 1-indanone, 4-methyl-1-tetralone, naphthalene were the decomposition products

 

Biodegradation in soil

 

The study does not need to be conducted because the substance is ready biodegradable.

The test substance (sodium dodecylbenzenesulfonate as a read across for Sodium cumenesulphonate) was readily biodegradable. And the degradation (mineralization) values in anaerobic environment was faster than those in aerobic environment.

 

 

 

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  ---------------------------

NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!

 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   <===========

 

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 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

 

 

 

 

 

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