CAS Number: 871-37-4
SMILES : O=C(O)CN(CCCCCCCCC=CCCCCCCCC)(C)C
CHEM   : 9-Octadecen-1-aminium, N-(carboxymethyl)-N,N-dimethyl-, hydroxide, in
         ner salt, (Z)-
MOL FOR: C22 H44 N1 O2 
MOL WT : 354.60
------------------------------ 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) =  3.21
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  592.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.59E-011  (Modified Grain method)
    Subcooled liquid VP: 1.14E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 1.52E-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):  26.37
       log Kow used: 3.21 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049478 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 :   6.73E-014  atm-m3/mole  (6.82E-009 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:  6.087E-015 atm-m3/mole  (6.167E-010 Pa-m3/mole)
      VP:   3.44E-013 mm Hg (source: MPBPVP)
      WS:   26.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.770
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7598
   Biowin2 (Non-Linear Model)     :   0.6131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6334
   Biowin6 (MITI Non-Linear Model):   0.6605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2975
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.52E-008 Pa (1.14E-010 mm Hg)
  Log Koa (Koawin est  ): 14.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  197 
       Octanol/air (Koa) model:  145 
   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 =  95.8055 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.4055 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.340 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.241 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.332E+004  L/kg (MCI method)
      Log Koc:  4.368       (MCI method)
      Koc    :  69.84  L/kg (Kow method)
      Log Koc:  1.844       (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) = 0.2734 days (HL = 1.877 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.147 (BCF = 140.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.147 (BAF = 140.4)
       log Kow used: 3.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+010  hours   (6.826E+008 days)
    Half-Life from Model Lake : 1.787E+011  hours   (7.446E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       0.0127          1.18         1000       
   Water     14.7            360          1000       
   Soil      75.4            720          1000       
   Sediment  9.88            3.24e+003    0          
     Persistence Time: 797 hr