CAS Number: 80565-16-8
SMILES : CCOCc1c(c(c2c(c1)C(=O)c3ccccc3C2(=O))OC)O
CHEM   : 
MOL FOR: C18 H16 O5 
MOL WT : 312.32
------------------------------ 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) =  2.96
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  468.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.02E-008  (Modified Grain method)
    Subcooled liquid VP: 2.51E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 3.35E-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):  2.384
       log Kow used: 2.96 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.821 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.36E-016  atm-m3/mole  (3.40E-011 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:  6.499E-011 atm-m3/mole  (6.585E-006 Pa-m3/mole)
      VP:   3.77E-010 mm Hg (source: MPBPVP)
      WS:   2.38 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -13.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.822
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5129
   Biowin2 (Non-Linear Model)     :   0.0688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4598  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3150
   Biowin6 (MITI Non-Linear Model):   0.1020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5639
 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):  3.35E-006 Pa (2.51E-008 mm Hg)
  Log Koa (Koawin est  ): 16.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7241 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.978 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5987  L/kg (MCI method)
      Log Koc:  3.777       (MCI method)
      Koc    :  3929  L/kg (Kow method)
      Log Koc:  3.594       (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 = 1.036 (BCF = 10.87 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.9991 days (HL = 0.01002 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.664 (BCF = 4.613)
   Log BAF Arnot-Gobas method (upper trophic) = 0.664 (BAF = 4.613)
       log Kow used: 2.96 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+012  hours   (1.283E+011 days)
    Half-Life from Model Lake : 3.359E+013  hours   (1.4E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       1.13e-007       9.26         1000       
   Water     10.7            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  3.71            8.1e+003     0          
     Persistence Time: 1.91e+003 hr