CAS Number: 476-70-0
SMILES : O(c(c(c(c(c1)CCN2C)C2Cc3cc(O)c(OC)c4)c34)c1O)C
CHEM   : Boldine
MOL FOR: C19 H21 N1 O4 
MOL WT : 327.38
------------------------------ 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) =  2.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  479.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.17E-008  (Modified Grain method)
    MP  (exp database):  163 deg C
    Subcooled liquid VP: 2.3E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 3.07E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  56.14
       log Kow used: 2.43 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.02 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Phenols, Poly 
       Phenol Amines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.03E-018  atm-m3/mole  (2.06E-013 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:  6.745E-013 atm-m3/mole  (6.834E-008 Pa-m3/mole)
      VP:   8.79E-011 mm Hg (source: MPBPVP)
      WS:   56.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -16.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.511
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9912
   Biowin2 (Non-Linear Model)     :   0.9735
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0677  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0967
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5768
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 18.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  7.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 304.3773 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.301 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.998 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.684E+004  L/kg (MCI method)
      Log Koc:  4.429       (MCI method)
      Koc    :  446  L/kg (Kow method)
      Log Koc:  2.649       (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 = 1.271 (BCF = 18.67 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.6665 days (HL = 0.0002155 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.546 (BCF = 3.517)
   Log BAF Arnot-Gobas method (upper trophic) = 0.546 (BAF = 3.517)
       log Kow used: 2.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.03E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+014  hours   (2.174E+013 days)
    Half-Life from Model Lake : 5.693E+015  hours   (2.372E+014 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.49e-009       0.843        1000       
   Water     6.81            1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 3.31e+003 hr