CAS Number: 477-30-5
SMILES : C1Cc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C3C1NC
CHEM   : Demecolcine
MOL FOR: C21 H25 N1 O5 
MOL WT : 371.44
------------------------------ 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) =  2.38
    Log Kow (Exper. database match) =  1.37
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  476.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.98E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 1.44E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3161
       log Kow used: 1.37 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.01 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.21E-014  atm-m3/mole  (1.23E-009 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:  2.288E-013 atm-m3/mole  (2.319E-008 Pa-m3/mole)
      VP:   1.48E-009 mm Hg (source: MPBPVP)
      WS:   3.16E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (exp database)
  Log Kaw used:  -12.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.676
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8344
   Biowin2 (Non-Linear Model)     :   0.9075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.4860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3506
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0179
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.2953 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.095 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.055000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.763 Min
   Fraction sorbed to airborne particulates (phi):
      0.913 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4342  L/kg (MCI method)
      Log Koc:  3.638       (MCI method)
      Koc    :  71.8  L/kg (Kow method)
      Log Koc:  1.856       (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 = 0.571 (BCF = 3.723 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2646 days (HL = 0.5438 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.514 (BCF = 3.266)
   Log BAF Arnot-Gobas method (upper trophic) = 0.514 (BAF = 3.266)
       log Kow used: 1.37 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.326E+010  hours   (3.886E+009 days)
    Half-Life from Model Lake : 1.017E+012  hours   (4.239E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       6.71e-007       0.256        1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.7             1.3e+004     0          
     Persistence Time: 2.93e+003 hr