CAS Number: 3877-86-9
SMILES : CC12CC(C(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C(C)(C(=O)C=CC(C)(
         C)O)O)O
CHEM   : 
MOL FOR: C30 H44 O7 
MOL WT : 516.68
------------------------------ EPI SUMMARY (v4.11) --------------------------
    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) =  2.39
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  639.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.5E-017  (Modified Grain method)
    Subcooled liquid VP: 3.93E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 5.23E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5.08
       log Kow used: 2.39 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  128.71 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.08E-012  atm-m3/mole  (9.20E-007 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:  8.538E-020 atm-m3/mole  (8.651E-015 Pa-m3/mole)
      VP:   6.38E-019 mm Hg (source: MPBPVP)
      WS:   5.08 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.820
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2641
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3739  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4192
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2194
 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):  5.24E-014 Pa (3.93E-016 mm Hg)
  Log Koa (Koawin est  ): 11.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73E+007 
       Octanol/air (Koa) model:  0.162 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.928 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.0218 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 196.8618 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.481250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.928 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.439E+004  L/kg (MCI method)
      Log Koc:  4.387       (MCI method)
      Koc    :  65.37  L/kg (Kow method)
      Log Koc:  1.815       (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 = 1.245 (BCF = 17.56 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0128 days (HL = 0.09709 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.170 (BCF = 14.81)
   Log BAF Arnot-Gobas method (upper trophic) = 1.170 (BAF = 14.81)
       log Kow used: 2.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+008  hours   (6.107E+006 days)
    Half-Life from Model Lake : 1.599E+009  hours   (6.662E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.00845         0.988        1000       
   Water     4.98            4.32e+003    1000       
   Soil      80.4            8.64e+003    1000       
   Sediment  14.6            3.89e+004    0          
     Persistence Time: 5.32e+003 hr