CAS Number: 82-08-6
SMILES : c32OC(C)(C)C=Cc3c(O)c(Cc4c(O)c(C)c(O)c(C(=O)C)c4O)c(O)c2C(=O)C=Cc1ccc
         cc1
CHEM   : Rottlerin
MOL FOR: C30 H28 O8 
MOL WT : 516.55
------------------------------ 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) =  7.50
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  730.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.01E-017  (Modified Grain method)
    MP  (exp database):  212 deg C
    Subcooled liquid VP: 5.85E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 7.79E-015 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.0008372
       log Kow used: 7.50 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.016912 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.81E-023  atm-m3/mole  (2.85E-018 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:  4.879E-016 atm-m3/mole  (4.944E-011 Pa-m3/mole)
      VP:   6.01E-019 mm Hg (source: MPBPVP)
      WS:   0.000837 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -20.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.440
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2797
   Biowin2 (Non-Linear Model)     :   0.9421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8967  (months      )
   Biowin4 (Primary Survey Model) :   3.0480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0477
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9856
 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):  7.8E-015 Pa (5.85E-017 mm Hg)
  Log Koa (Koawin est  ): 28.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+008 
       Octanol/air (Koa) model:  6.76E+015 
   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 = 278.9640 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 281.6240 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.606 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.345 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   523.885 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   392.914 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  3.002E+006  L/kg (MCI method)
      Log Koc:  6.477       (MCI method)
      Koc    :  2.264E+006  L/kg (Kow method)
      Log Koc:  6.355       (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 = 3.293 (BCF = 1965 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.6418 days (HL = 0.002281 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.382 (BCF = 2.412)
   Log BAF Arnot-Gobas method (upper trophic) = 0.383 (BAF = 2.413)
       log Kow used: 7.50 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.81E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.735E+019  hours   (1.973E+018 days)
    Half-Life from Model Lake : 5.166E+020  hours   (2.152E+019 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       1.18e-007       0.832        1000       
   Water     1.57            1.44e+003    1000       
   Soil      44.9            2.88e+003    1000       
   Sediment  53.5            1.3e+004     0          
     Persistence Time: 5.86e+003 hr