CAS Number: 487-36-5
SMILES : COc1c(ccc(c1)C2C3COC(C3CO2)c4cc(c(cc4)O)OC)O
CHEM   : 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahy
         drofuro[3,4-c]furan-3-yl]-2-methoxyphenol
MOL FOR: C20 H22 O6 
MOL WT : 358.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
    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 v1.67 estimate) =  2.02
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  486.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 1.98E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  104
       log Kow used: 2.02 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  500.29 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.43E-019  atm-m3/mole  (1.45E-014 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:  8.116E-014 atm-m3/mole  (8.224E-009 Pa-m3/mole)
      VP:   1.79E-011 mm Hg (source: MPBPVP)
      WS:   104 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -17.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.253
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3776
   Biowin2 (Non-Linear Model)     :   0.0675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2627
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0124
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 19.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  4.4E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2001 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7635  L/kg (MCI method)
      Log Koc:  3.883       (MCI method)
      Koc    :  202.7  L/kg (Kow method)
      Log Koc:  2.307       (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 v3.00):
   Log BCF from regression-based method = 0.999 (BCF = 9.979 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.7938 days (HL = 0.01608 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.552 (BCF = 3.567)
   Log BAF Arnot-Gobas method (upper trophic) = 0.552 (BAF = 3.567)
       log Kow used: 2.02 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.751E+015  hours   (3.23E+014 days)
    Half-Life from Model Lake : 8.456E+016  hours   (3.523E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       8.23e-010       2.37         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.66            8.1e+003     0          
     Persistence Time: 1.93e+003 hr