CAS Number: 26447-10-9
SMILES : Cc1cc(S(=O)(=O)ON(H)(H)(H)H)cc(C)c1
CHEM   : Benzenesulfonic acid, dimethyl-, ammonium salt
MOL FOR: C8 H13 N1 O3 S1 
MOL WT : 203.26
------------------------------ 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) =  -0.13
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  467.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.57E-007  (Modified Grain method)
    Subcooled liquid VP: 1.76E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 2.34E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.409e+004
       log Kow used: -0.13 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.12 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.47E-017  atm-m3/mole  (1.49E-012 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:  1.320E-014 atm-m3/mole  (1.338E-009 Pa-m3/mole)
      VP:   2.67E-009 mm Hg (source: MPBPVP)
      WS:   5.41E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.091
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7601
   Biowin2 (Non-Linear Model)     :   0.7819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2058
   Biowin6 (MITI Non-Linear Model):   0.1079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6315
 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):  2.35E-005 Pa (1.76E-007 mm Hg)
  Log Koa (Koawin est  ): 15.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.128 
       Octanol/air (Koa) model:  303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.822 
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1131 E-12 cm3/molecule-sec
      Half-Life =     3.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.230 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.866 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  254.3  L/kg (MCI method)
      Log Koc:  2.405       (MCI method)
      Koc    :  10.34  L/kg (Kow method)
      Log Koc:  1.015       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5442 days (HL = 0.02856 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9354)
   Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9354)
       log Kow used: -0.13 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.678E+013  hours   (2.366E+012 days)
    Half-Life from Model Lake : 6.195E+014  hours   (2.581E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.8e-010        82.5         1000       
   Water     13.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 1.74e+003 hr