CAS Number: 124596-89-0
SMILES : CC(=CCc1c(c(cc(c1)C2CC(=O)c3c(O2)c(c(cc3O)O)CC=C(C)C)O)O)C
CHEM   : 
MOL FOR: C25 H28 O6 
MOL WT : 424.50
------------------------------ 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) =  6.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  612.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.06E-014  (Modified Grain method)
    Subcooled liquid VP: 2.58E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 3.45E-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):  0.01185
       log Kow used: 6.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14292 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.86E-020  atm-m3/mole  (3.91E-015 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:  2.847E-014 atm-m3/mole  (2.885E-009 Pa-m3/mole)
      VP:   6.04E-016 mm Hg (source: MPBPVP)
      WS:   0.0118 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -17.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.642
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2568
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2563  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0436
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1370
 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):  3.44E-011 Pa (2.58E-013 mm Hg)
  Log Koa (Koawin est  ): 24.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+004 
       Octanol/air (Koa) model:  1.08E+012 
   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 = 423.7862 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.172 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  1.011E+006  L/kg (MCI method)
      Log Koc:  6.005       (MCI method)
      Koc    :  4.24E+005  L/kg (Kow method)
      Log Koc:  5.627       (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 = 3.594 (BCF = 3925 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.7286 days (HL = 0.01868 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.754 (BCF = 5.673)
   Log BAF Arnot-Gobas method (upper trophic) = 0.754 (BAF = 5.674)
       log Kow used: 6.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.125E+016  hours   (1.302E+015 days)
    Half-Life from Model Lake : 3.409E+017  hours   (1.421E+016 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       9.04e-007       0.209        1000       
   Water     2.5             900          1000       
   Soil      44.8            1.8e+003     1000       
   Sediment  52.7            8.1e+003     0          
     Persistence Time: 3.67e+003 hr