CAS Number: 483-10-3
SMILES : c1ccc2nc3C4CC5C(C(=O)OC)C(O)CCC5CN4CCc3c2c1
CHEM   : Corynanthine
MOL FOR: C21 H26 N2 O3 
MOL WT : 354.45
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  2.11
    Log Kow (Exper. database match) =  2.54
       Exper. Ref:  HANSCH,C ET AL. (1995)
    Log Kow (Exper. database match) =  2.73
       Exper. Ref:  HANSCH,C ET AL. (1995)
    Log Kow (Exper. database match) =  2.54
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  501.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1E-010  (Modified Grain method)
    MP  (exp database):  241 deg C
    Subcooled liquid VP: 1.63E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 2.17E-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):  401.8
       log Kow used: 2.54 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  248.75 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Esters
       Pyrazoles/Pyrroles 
       Nicotinoids
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.90E-017  atm-m3/mole  (2.94E-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:  8.705E-016 atm-m3/mole  (8.821E-011 Pa-m3/mole)
      VP:   7.5E-013 mm Hg (source: MPBPVP)
      WS:   402 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (exp database)
  Log Kaw used:  -14.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.466
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7611
   Biowin2 (Non-Linear Model)     :   0.8216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3864  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1939
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9264
 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):  2.17E-008 Pa (1.63E-010 mm Hg)
  Log Koa (Koawin est  ): 17.466
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  138 
       Octanol/air (Koa) model:  7.18E+004 
   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 = 273.7079 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.136 Min
   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    :  8935  L/kg (MCI method)
      Log Koc:  3.951       (MCI method)
      Koc    :  61.33  L/kg (Kow method)
      Log Koc:  1.788       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.212E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.813  years  
  Kb Half-Life at pH 7:      18.126  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.343 (BCF = 22.02 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.4122 days (HL = 0.003871 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.571 (BCF = 3.728)
   Log BAF Arnot-Gobas method (upper trophic) = 0.571 (BAF = 3.728)
       log Kow used: 2.54 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.801E+013  hours   (1.584E+012 days)
    Half-Life from Model Lake : 4.147E+014  hours   (1.728E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       3.33e-006       0.938        1000       
   Water     10.4            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  5.38            8.1e+003     0          
     Persistence Time: 1.95e+003 hr