CAS Number: 83-79-4
SMILES : COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C
CHEM   : Rotenone
MOL FOR: C23 H22 O6 
MOL WT : 394.43
------------------------------ 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) =  4.31
    Log Kow (Exper. database match) =  4.10
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  501.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.25E-008  (Modified Grain method)
    MP  (exp database):  176 deg C
    BP  (exp database):  210-220 @ 0.5 mm Hg deg C
    Subcooled liquid VP: 2.56E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 3.41E-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):  1.045
       log Kow used: 4.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.2 mg/L (20 deg C)
        Exper. Ref:  AUGUSTIJN-BECKERS,PWM ET AL. (1994)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013116 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.12E-013  atm-m3/mole  (1.13E-008 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:  3.447E-010 atm-m3/mole  (3.492E-005 Pa-m3/mole)
      VP:   6.94E-010 mm Hg (source: MPBPVP)
      WS:   1.04 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (exp database)
  Log Kaw used:  -11.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.439
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3355
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8648  (months      )
   Biowin4 (Primary Survey Model) :   3.5050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6583
   Biowin6 (MITI Non-Linear Model):   0.3312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3225
 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):  3.41E-006 Pa (2.56E-008 mm Hg)
  Log Koa (Koawin est  ): 15.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 328.8113 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.421 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.978 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.611E+005  L/kg (MCI method)
      Log Koc:  5.417       (MCI method)
      Koc    :  3165  L/kg (Kow method)
      Log Koc:  3.500       (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 = 1.787 (BCF = 61.25 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0793 days (HL = 0.0833 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.006 (BCF = 101.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.006 (BAF = 101.5)
       log Kow used: 4.10 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.12E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.038E+010  hours   (4.326E+008 days)
    Half-Life from Model Lake : 1.133E+011  hours   (4.719E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       5.87e-006       0.755        1000       
   Water     2.89            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  43.5            1.3e+004     0          
     Persistence Time: 4.9e+003 hr