Registration Dossier
Registration Dossier
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EC number: 247-557-8 | CAS number: 26264-06-2
Endpoint summary
Administrative data
Description of key information
Additional information
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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