CAS Number: 186824-61-3
SMILES : CC(=C)C1CC2=C(c3c1c(c4c(c3O)C=CC(O4)(C)C)O)Oc5cc(cc(c5C2(=O))O)OC
CHEM   : 
MOL FOR: C26 H24 O7 
MOL WT : 448.48
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  6.89
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  613.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.45E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 3.22E-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):  0.007561
       log Kow used: 6.89 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013183 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Phenols, Poly 
       Hydroquinones 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.32E-019  atm-m3/mole  (1.34E-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:  4.363E-014 atm-m3/mole  (4.421E-009 Pa-m3/mole)
      VP:   5.59E-016 mm Hg (source: MPBPVP)
      WS:   0.00756 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -17.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.158
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1548
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8934  (months      )
   Biowin4 (Primary Survey Model) :   3.3069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3945
   Biowin6 (MITI Non-Linear Model):   0.0560
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1184
 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):  3.23E-011 Pa (2.42E-013 mm Hg)
  Log Koa (Koawin est  ): 24.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3E+004 
       Octanol/air (Koa) model:  3.53E+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 = 352.1726 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.867 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    71.549995 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.064 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    :  8.347E+005  L/kg (MCI method)
      Log Koc:  5.922       (MCI method)
      Koc    :  3.501E+005  L/kg (Kow method)
      Log Koc:  5.544       (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 = 3.628 (BCF = 4247 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8950 days (HL = 0.01274 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.727 (BCF = 5.337)
   Log BAF Arnot-Gobas method (upper trophic) = 0.727 (BAF = 5.338)
       log Kow used: 6.89 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.32E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.393E+015  hours   (3.914E+014 days)
    Half-Life from Model Lake : 1.025E+017  hours   (4.27E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       2.2e-006        0.252        1000       
   Water     1.99            1.44e+003    1000       
   Soil      47.6            2.88e+003    1000       
   Sediment  50.4            1.3e+004     0          
     Persistence Time: 5.52e+003 hr