CAS Number: 111286-05-6
SMILES : COc1ccc(cc1)CCC2=CC(=O)c3cc(ccc3O2)OC
CHEM   : 
MOL FOR: C19 H18 O4 
MOL WT : 310.35
------------------------------ 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) =  4.65
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  430.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.61E-006  (Modified Grain method)
    Subcooled liquid VP: 1.5E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0002 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.137
       log Kow used: 4.65 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08605 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 :   4.74E-010  atm-m3/mole  (4.80E-005 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:  1.781E-008 atm-m3/mole  (1.805E-003 Pa-m3/mole)
      VP:   4.96E-008 mm Hg (source: MPBPVP)
      WS:   1.14 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -7.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.363
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0570
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2416  (months      )
   Biowin4 (Primary Survey Model) :   3.5406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5505
   Biowin6 (MITI Non-Linear Model):   0.3967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0182
 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):  0.0002 Pa (1.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.015 
       Octanol/air (Koa) model:  0.566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.351 
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  0.978 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5272 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.448 (Junge-Pankow, Mackay avg)
      0.978 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  8832  L/kg (MCI method)
      Log Koc:  3.946       (MCI method)
      Koc    :  6377  L/kg (Kow method)
      Log Koc:  3.805       (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 = 2.151 (BCF = 141.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6702 days (HL = 4.679 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.127 (BCF = 1340)
   Log BAF Arnot-Gobas method (upper trophic) = 3.147 (BAF = 1401)
       log Kow used: 4.65 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.176E+006  hours   (9.067E+004 days)
    Half-Life from Model Lake : 2.374E+007  hours   (9.891E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00337         1.97         1000       
   Water     8.29            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.54            1.3e+004     0          
     Persistence Time: 2.89e+003 hr