CAS Number: 124-87-8
SMILES : O=C1C23C4(C(C5C(=O)OC(C5C(O)(C)C)C4O1)(O)CC3O2)C
CHEM   : Picrotoxin
MOL FOR: C15 H18 O7 
MOL WT : 310.31
------------------------------ 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) =  -2.81
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  466.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.2E-009  (Modified Grain method)
    MP  (exp database):  203.5 deg C
    Subcooled liquid VP: 6.96E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 9.27E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.81 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4100 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3271e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Epoxides, mono
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.12E-015  atm-m3/mole  (3.16E-010 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:  3.683E-018 atm-m3/mole  (3.732E-013 Pa-m3/mole)
      VP:   9.02E-012 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -12.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.084
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1349
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9367  (months      )
   Biowin4 (Primary Survey Model) :   3.2345  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8316
   Biowin6 (MITI Non-Linear Model):   0.4004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5759
 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):  9.28E-008 Pa (6.96E-010 mm Hg)
  Log Koa (Koawin est  ): 10.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.3 
       Octanol/air (Koa) model:  0.00298 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.192 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8748 E-12 cm3/molecule-sec
      Half-Life =     0.538 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      0.192 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  0.02119  L/kg (Kow method)
      Log Koc:  -1.674      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.159E-005  L/mol-sec
  Ka Half-Life at pH 7:    5280.218  years  
    (Total Ka applies to epoxide(s) only)
 
 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) = -3.5303 days (HL = 0.0002949 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: -2.81 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+011  hours   (1.377E+010 days)
    Half-Life from Model Lake : 3.606E+012  hours   (1.503E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.93e-005       12.9         1000       
   Water     37              1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr