CAS Number: 855-97-0
SMILES : COc1ccc(cc1OC)C2=CC(=O)c3c(O2)cc(cc3OC)OC
CHEM   : 
MOL FOR: C19 H18 O6 
MOL WT : 342.35
------------------------------ 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) =  3.31
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  454.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.86E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.14E-007  (Modified Grain method)
    Subcooled liquid VP: 3.81E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 5.08E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  10.17
       log Kow used: 3.31 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24924 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.42E-013  atm-m3/mole  (4.48E-008 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:  3.039E-010 atm-m3/mole  (3.079E-005 Pa-m3/mole)
      VP:   6.86E-009 mm Hg (source: MPBPVP)
      WS:   10.2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -10.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.053
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2509
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1295  (months      )
   Biowin4 (Primary Survey Model) :   3.7172  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8365
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4653
 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):  5.08E-005 Pa (3.81E-007 mm Hg)
  Log Koa (Koawin est  ): 14.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0591 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.825 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.7334 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.753 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.646E+004  L/kg (MCI method)
      Log Koc:  4.423       (MCI method)
      Koc    :  1157  L/kg (Kow method)
      Log Koc:  3.063       (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 = 1.269 (BCF = 18.58 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1301 days (HL = 1.349 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.198 (BCF = 157.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.198 (BAF = 157.7)
       log Kow used: 3.31 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.451E+009  hours   (1.021E+008 days)
    Half-Life from Model Lake : 2.674E+010  hours   (1.114E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       7.24e-006       0.774        1000       
   Water     6.83            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.7            1.3e+004     0          
     Persistence Time: 3.31e+003 hr