CAS Number: 69176-52-9
SMILES : CC1Cc2cc3c(c(c2c4c(c(c(cc4CC1C)OC)OC)OC)OC)OCO3
CHEM   : 
MOL FOR: C23 H28 O6 
MOL WT : 400.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  6.21
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  495.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.26E-008  (Modified Grain method)
    Subcooled liquid VP: 3.66E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 4.88E-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):  0.001173
       log Kow used: 6.21 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017604 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Benzodioxoles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.82E-012  atm-m3/mole  (9.95E-007 Pa-m3/mole)
   Group Method:   2.23E-003  atm-m3/mole  (2.26E+002 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.774E-007 atm-m3/mole  (1.798E-002 Pa-m3/mole)
      VP:   3.95E-010 mm Hg (source: MPBPVP)
      WS:   0.00117 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -9.396  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.606
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4577
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8158  (months      )
   Biowin4 (Primary Survey Model) :   3.5956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6442
   Biowin6 (MITI Non-Linear Model):   0.2662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9512
 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):  4.88E-006 Pa (3.66E-008 mm Hg)
  Log Koa (Koawin est  ): 15.606
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.615 
       Octanol/air (Koa) model:  991 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.0085 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.968 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3.601E+006  L/kg (MCI method)
      Log Koc:  6.556       (MCI method)
      Koc    :  2.964E+004  L/kg (Kow method)
      Log Koc:  4.472       (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 = 3.765 (BCF = 5816 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3631 days (HL = 2.307 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.850 (BCF = 708.1)
   Log BAF Arnot-Gobas method (upper trophic) = 3.003 (BAF = 1007)
       log Kow used: 6.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.567  hours
    Half-Life from Model Lake :      195.8  hours   (8.159 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.05  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.25  percent
    Total to Air:                1.04  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.013           1.2          1000       
   Water     1.48            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.44e+003 hr