CAS Number: 1183-12-6
SMILES : O(C(C=C1)(C)C)c(c(CC=C(C)C)c(OC(C(C2(C)C)CC34)(C(O2)(C4(=O))CC=C(C(=O
         ))C)C5=C3)c6C5(=O))c1c6O
CHEM   : 2-BUTENAL, 2-METHYL-4-[3A,4,5,7-TETRAHYDRO-8-HYDROXY-3,3,11,11-TETRAM
         E
MOL FOR: C33 H36 O7 
MOL WT : 544.65
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
 Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
    Water Solubility (mg/L):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  8.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  659.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.89E-014  (Modified Grain method)
    Subcooled liquid VP: 1.15E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 1.53E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.854e-005
       log Kow used: 8.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024902 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.58E-018  atm-m3/mole  (9.71E-013 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:  2.096E-012 atm-m3/mole  (2.124E-007 Pa-m3/mole)
      VP:   1.42E-016 mm Hg (source: MPBPVP)
      WS:   4.85E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -15.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.147
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1378
   Biowin2 (Non-Linear Model)     :   0.0578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9811  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7160  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5375
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0441
 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):  1.53E-011 Pa (1.15E-013 mm Hg)
  Log Koa (Koawin est  ): 24.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+005 
       Octanol/air (Koa) model:  3.44E+011 
   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 = 452.1455 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.032 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.420498 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.800 Min
   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    :  1.421E+004  L/kg (MCI method)
      Log Koc:  4.153       (MCI method)
      Koc    :  1.287E+006  L/kg (Kow method)
      Log Koc:  6.109       (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 = 2.688 (BCF = 487.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.7239 days (HL = 5.295 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.296 (BCF = 19.76)
   Log BAF Arnot-Gobas method (upper trophic) = 2.960 (BAF = 912)
       log Kow used: 8.74 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.58E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.426E+014  hours   (5.943E+012 days)
    Half-Life from Model Lake : 1.556E+015  hours   (6.483E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.000239        0.287        1000       
   Water     4.14            4.32e+003    1000       
   Soil      95.6            8.64e+003    1000       
   Sediment  0.249           3.89e+004    0          
     Persistence Time: 7.66e+003 hr