CAS Number: 16266-97-0
SMILES : COc1c(c2c(cc1)OC(=CC2(=O))c3ccccc3OC)OC
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) =  3.23
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  430.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.66E-006  (Modified Grain method)
    Subcooled liquid VP: 1.47E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000195 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  17.99
       log Kow used: 3.23 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48323 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.48E-012  atm-m3/mole  (7.58E-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:  9.708E-010 atm-m3/mole  (9.837E-005 Pa-m3/mole)
      VP:   4.25E-008 mm Hg (source: MPBPVP)
      WS:   18 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -9.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.745
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1333
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7384
   Biowin6 (MITI Non-Linear Model):   0.6085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2714
 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):  0.000196 Pa (1.47E-006 mm Hg)
  Log Koa (Koawin est  ): 12.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.356 
       Mackay model           :  0.55 
       Octanol/air (Koa) model:  0.991 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9038 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 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):
      0.453 (Junge-Pankow, Mackay avg)
      0.991 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8823  L/kg (MCI method)
      Log Koc:  3.946       (MCI method)
      Koc    :  1045  L/kg (Kow method)
      Log Koc:  3.019       (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 = 1.216 (BCF = 16.43 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2729 days (HL = 1.874 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.170 (BCF = 147.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.170 (BAF = 147.8)
       log Kow used: 3.23 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+008  hours   (5.764E+006 days)
    Half-Life from Model Lake : 1.509E+009  hours   (6.288E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       9e-005          0.776        1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.33            8.1e+003     0          
     Persistence Time: 1.94e+003 hr