CAS Number: 303-45-7
SMILES : c12c(C(=O))c(O)c(O)c(C(C)C)c1cc(C)c(c3c(O)c4c(C(=O))c(O)c(O)c(c4cc3C)
         C(C)C)c2O
CHEM   : Gossypol
MOL FOR: C30 H30 O8 
MOL WT : 518.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  8.22
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  796.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.41E-019  (Modified Grain method)
    MP  (exp database):  199 deg C
    Subcooled liquid VP: 4.82E-019 mm Hg (25 deg C, Mod-Grain method)
                       : 6.43E-017 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.525e-005
       log Kow used: 8.22 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1714e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Poly)
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.27E-028  atm-m3/mole  (2.30E-023 Pa-m3/mole)
   Group Method:   1.17E-033  atm-m3/mole  (1.19E-028 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  3.159E-016 atm-m3/mole  (3.201E-011 Pa-m3/mole)
      VP:   7.06E-021 mm Hg (source: MPBPVP)
      WS:   1.53E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -26.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  34.252
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.9835
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1367  (months      )
   Biowin4 (Primary Survey Model) :   3.4569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.0711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1501
 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):  6.43E-017 Pa (4.82E-019 mm Hg)
  Log Koa (Koawin est  ): 34.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E+010 
       Octanol/air (Koa) model:  4.39E+021 
   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 = 239.4171 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.218E+006  L/kg (MCI method)
      Log Koc:  6.086       (MCI method)
      Koc    :  1.034E+006  L/kg (Kow method)
      Log Koc:  6.014       (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 = 3.525 (BCF = 3348 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.0053 days (HL = 0.0009878 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.084 (BCF = 1.214)
   Log BAF Arnot-Gobas method (upper trophic) = 0.085 (BAF = 1.215)
       log Kow used: 8.22 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.27E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.873E+024  hours   (2.447E+023 days)
    Half-Life from Model Lake : 6.407E+025  hours   (2.67E+024 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       5.6e-011        1.07         1000       
   Water     4               1.44e+003    1000       
   Soil      60.9            2.88e+003    1000       
   Sediment  35.1            1.3e+004     0          
     Persistence Time: 4.32e+003 hr