Registration Dossier
Registration Dossier
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EC number: 248-983-7 | CAS number: 28348-53-0
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 ---------------------------
NOTE: METAL (Na, Li or K) HAS BEEN REMOVED TO ALLOW ESTIMATION via MCI!
Koc Estimate from MCI:
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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
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