This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1331-61-9
SMILES : CCCCCCCCCCCCc1ccc(S(=O)(=O)ON(H)(H)(H)H)cc1
CHEM : Benzenesulfonic acid, dodecyl-, ammonium salt
MOL FOR: C18 H33 N1 O3 S1
MOL WT : 343.53
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 583.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 251.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.56E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 8.74E-011 (Modified Grain method)
Subcooled liquid VP: 1.93E-010 mm Hg (25 deg C, Mod-Grain method)
: 2.57E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6221
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00026042 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E-016 atm-m3/mole (3.05E-011 Pa-m3/mole)
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: 4.766E-013 atm-m3/mole (4.830E-008 Pa-m3/mole)
VP: 6.56E-013 mm Hg (source: MPBPVP)
WS: 0.622 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -13.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.640
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7471
Biowin2 (Non-Linear Model) : 0.6345
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6635 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5526 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1526
Biowin6 (MITI Non-Linear Model): 0.0783
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2425
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): 2.57E-008 Pa (1.93E-010 mm Hg)
Log Koa (Koawin est ): 18.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 117
Octanol/air (Koa) model: 1.07E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2182 E-12 cm3/molecule-sec
Half-Life = 0.660 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.914 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.222E+005 L/kg (MCI method)
Log Koc: 5.087 (MCI method)
Koc : 5045 L/kg (Kow method)
Log Koc: 3.703 (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) = 0.0354 days (HL = 1.085 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.622 (BCF = 419.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.624 (BAF = 420.6)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 3.01E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.605E+012 hours (1.502E+011 days)
Half-Life from Model Lake : 3.933E+013 hours (1.639E+012 days)
Removal In Wastewater Treatment:
Total removal: 67.35 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 66.74 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 1.18e-005 15.8 1000
Water 5.56 900 1000
Soil 60.3 1.8e+003 1000
Sediment 34.2 8.1e+003 0
Persistence Time: 2.73e+003 hr