CAS Number: 13197-76-7
SMILES : O=S(=O)(O)CC(O)CN(CCCCCCCCCCCC)(C)C
CHEM   : 1-Dodecanaminium, N-(2-hydroxy-3-sulfopropyl)-N,N-dimethyl-, hydroxid
         e, inner salt-
MOL FOR: C17 H38 N1 O4 S1 
MOL WT : 352.56
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -1.30
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  627.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.16E-015  (Modified Grain method)
    Subcooled liquid VP: 4.54E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 6.06E-013 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7.706e+004
       log Kow used: -1.30 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  593.75 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.04E-021  atm-m3/mole  (1.05E-016 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:  5.225E-023 atm-m3/mole  (5.295E-018 Pa-m3/mole)
      VP:   8.68E-018 mm Hg (source: MPBPVP)
      WS:   7.71E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.30  (KowWin est)
  Log Kaw used:  -19.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.071
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9552
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9147  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4081
   Biowin6 (MITI Non-Linear Model):   0.2992
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1467
 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):  6.05E-013 Pa (4.54E-015 mm Hg)
  Log Koa (Koawin est  ): 18.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+006 
       Octanol/air (Koa) model:  2.89E+005 
   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 =  49.6326 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.586 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    :  97.47  L/kg (MCI method)
      Log Koc:  1.989       (MCI method)
      Koc    :  0.5098  L/kg (Kow method)
      Log Koc:  -0.293      (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) = -2.0096 days (HL = 0.009781 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8945)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8945)
       log Kow used: -1.30 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+018  hours   (4.404E+016 days)
    Half-Life from Model Lake : 1.153E+019  hours   (4.805E+017 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.12e-006       5.17         1000       
   Water     19.4            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 745 hr