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CAS Number: 26264-06-2
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
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 14.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 843.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.18E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 5.57E-019 (Modified Grain method)
Subcooled liquid VP: 2.14E-017 mm Hg (25 deg C, Mod-Grain method)
: 2.86E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.477e-011
log Kow used: 14.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.9106e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.093E-010 atm-m3/mole (1.108E-005 Pa-m3/mole)
VP: 4.18E-021 mm Hg (source: MPBPVP)
WS: 3.48E-011 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7448
Biowin2 (Non-Linear Model) : 0.1232
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1190 (months )
Biowin4 (Primary Survey Model) : 3.2518 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4003
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4457
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.85E-015 Pa (2.14E-017 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E+009
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4364 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.957 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.282E+009 L/kg (MCI method)
Log Koc: 9.358 (MCI method)
Koc : 1.158E+009 L/kg (Kow method)
Log Koc: 9.064 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.0332 days (HL = 1079 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8976)
Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.17)
log Kow used: 14.13 (estimated)
Volatilization from Water:
Henry LC: 1.09E-010 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.408E+007 hours (5.867E+005 days)
Half-Life from Model Lake : 1.536E+008 hours (6.4E+006 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.136 7.92 1000
Water 12 1.44e+003 1000
Soil 87.5 2.88e+003 1000
Sediment 0.326 1.3e+004 0
Persistence Time: 1.92e+003 hr