CAS Number: 50-55-5
SMILES : O=C(OC(C(OC)C(C(C1CN(C2c(nc(c3ccc4OC)c4)c3C5)C5)C2)C(=O)OC)C1)c(cc(OC
         )c(OC)c6OC)c6
CHEM   : Yohimban-16-carboxylic acid, 11,17-dimethoxy-18- (3,4,5-trimethoxyben
         zoyl)oxy -, methyl ester, (3.beta.,16.beta.,17.al
MOL FOR: C33 H40 N2 O9 
MOL WT : 608.69
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
 Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
    Water Solubility (mg/L):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  3.32
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  682.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.57E-013  (Modified Grain method)
    MP  (exp database):  264.5 deg C
    Subcooled liquid VP: 4.96E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 6.61E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.084
       log Kow used: 3.32 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  73 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037619 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Esters
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.36E-023  atm-m3/mole  (5.43E-018 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:  4.535E-016 atm-m3/mole  (4.595E-011 Pa-m3/mole)
      VP:   1.18E-015 mm Hg (source: MPBPVP)
      WS:   2.08 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -20.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.979
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8358
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5637  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3697  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4055
   Biowin6 (MITI Non-Linear Model):   0.0094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7663
 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):  6.61E-011 Pa (4.96E-013 mm Hg)
  Log Koa (Koawin est  ): 23.979
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E+004 
       Octanol/air (Koa) model:  2.34E+011 
   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 = 375.0989 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.531 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    :  1.841E+006  L/kg (MCI method)
      Log Koc:  6.265       (MCI method)
      Koc    :  385.6  L/kg (Kow method)
      Log Koc:  2.586       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.366E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.738  days   
  Kb Half-Life at pH 7:       5.030  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.860 (BCF = 72.41 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.8426 days (HL = 0.001437 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.807 (BCF = 6.415)
   Log BAF Arnot-Gobas method (upper trophic) = 0.807 (BAF = 6.415)
       log Kow used: 3.32 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.36E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.695E+019  hours   (1.123E+018 days)
    Half-Life from Model Lake :  2.94E+020  hours   (1.225E+019 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       7.7e-011        0.684        1000       
   Water     0.71            4.32e+003    1000       
   Soil      54.2            8.64e+003    1000       
   Sediment  45              3.89e+004    0          
     Persistence Time: 1.45e+004 hr