CAS Number: 357-57-3
SMILES : O=C(N(c(c(C1(C(N(C2)CC(C3C4C5OC6)=C6)C3)C2)cc(OC)c7OC)c7)C14)C5
CHEM   : Strychnidin-10-one, 2,3-dimethoxy-
MOL FOR: C23 H26 N2 O4 
MOL WT : 394.47
------------------------------ 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) =  1.49
    Log Kow (Exper. database match) =  0.98
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  513.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.17E-008  (Modified Grain method)
    MP  (exp database):  178 deg C
    Subcooled liquid VP: 1.22E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 1.62E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  482.3
       log Kow used: 0.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3200 mg/L (15 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.88 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers
       Amides 
       Vinyl/Allyl Amines
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.09E-016  atm-m3/mole  (2.11E-011 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:  3.368E-013 atm-m3/mole  (3.413E-008 Pa-m3/mole)
      VP:   3.13E-010 mm Hg (source: MPBPVP)
      WS:   482 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (exp database)
  Log Kaw used:  -14.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.048
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2972
   Biowin2 (Non-Linear Model)     :   0.0584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6814  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2440
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9885
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 15.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.5452 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.032 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.989 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2263  L/kg (MCI method)
      Log Koc:  3.355       (MCI method)
      Koc    :  23.76  L/kg (Kow method)
      Log Koc:  1.376       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7434 days (HL = 0.1805 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.250 (BCF = 1.78)
   Log BAF Arnot-Gobas method (upper trophic) = 0.250 (BAF = 1.78)
       log Kow used: 0.98 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.09E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.564E+012  hours   (2.318E+011 days)
    Half-Life from Model Lake :  6.07E+013  hours   (2.529E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.29e-008       0.342        1000       
   Water     4.36            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.931           3.89e+004    0          
     Persistence Time: 7.88e+003 hr