CAS Number: 3420-72-2
SMILES : COc1ccc(cc1)C=CC(=O)c2c(cc(cc2OC)OC)O
CHEM   : 
MOL FOR: C18 H18 O5 
MOL WT : 314.34
------------------------------ 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) =  4.20
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  437.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.73E-007  (Modified Grain method)
    Subcooled liquid VP: 1.77E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 2.36E-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):  10.02
       log Kow used: 4.20 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.4 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.28E-012  atm-m3/mole  (6.37E-007 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:  1.775E-010 atm-m3/mole  (1.798E-005 Pa-m3/mole)
      VP:   4.3E-009 mm Hg (source: MPBPVP)
      WS:   10 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -9.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.790
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1163
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6076
   Biowin6 (MITI Non-Linear Model):   0.3958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1006
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  15.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 222.3688 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.0288 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.577 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.866 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6218  L/kg (MCI method)
      Log Koc:  3.794       (MCI method)
      Koc    :  5279  L/kg (Kow method)
      Log Koc:  3.723       (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 = 1.851 (BCF = 70.97 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2384 days (HL = 0.5776 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.329 (BCF = 213.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.329 (BAF = 213.2)
       log Kow used: 4.20 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.653E+008  hours   (6.887E+006 days)
    Half-Life from Model Lake : 1.803E+009  hours   (7.513E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.000316        1.11         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.85            8.1e+003     0          
     Persistence Time: 1.91e+003 hr