CAS Number: 6179-44-8
SMILES : O=C(NCCCN(CC(=O)O)(C)C)CCCCCCCCCCCCCCCCC
CHEM   : 1-Propanaminium, N-(carboxymethyl)-N,N-dimethyl-3- (1-oxooctadecyl)am
         ino -, hydroxide, inner salt-
MOL FOR: C25 H51 N2 O3 
MOL WT : 427.70
------------------------------ 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) =  3.63
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  720.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.45E-015  (Modified Grain method)
    Subcooled liquid VP: 4.77E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 6.36E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.623
       log Kow used: 3.63 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0017784 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Amides -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.39E-020  atm-m3/mole  (3.43E-015 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:  8.946E-018 atm-m3/mole  (9.064E-013 Pa-m3/mole)
      VP:   2.58E-017 mm Hg (source: MPBPVP)
      WS:   1.62 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -17.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.488
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9352
   Biowin2 (Non-Linear Model)     :   0.8922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0907  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7278
   Biowin6 (MITI Non-Linear Model):   0.7507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0194
 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):  6.36E-012 Pa (4.77E-014 mm Hg)
  Log Koa (Koawin est  ): 21.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.72E+005 
       Octanol/air (Koa) model:  7.55E+008 
   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 =  56.8992 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.256 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    :  2.372E+004  L/kg (MCI method)
      Log Koc:  4.375       (MCI method)
      Koc    :  112.4  L/kg (Kow method)
      Log Koc:  2.051       (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) = -0.4788 days (HL = 0.3321 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.030 (BCF = 107.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.030 (BAF = 107.1)
       log Kow used: 3.63 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.572E+016  hours   (1.488E+015 days)
    Half-Life from Model Lake : 3.896E+017  hours   (1.624E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       2.52e-005       4.51         1000       
   Water     13.9            360          1000       
   Soil      76.7            720          1000       
   Sediment  9.48            3.24e+003    0          
     Persistence Time: 858 hr