CAS Number: 62745-67-9
SMILES : O=C2C=C(OC)C(=CC=Cc1ccccc1)C=C2O
CHEM   : 
MOL FOR: C16 H14 O3 
MOL WT : 254.29
------------------------------ 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) =  2.20
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  414.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.03E-007  (Modified Grain method)
    Subcooled liquid VP: 7.16E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 9.55E-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):  297.8
       log Kow used: 2.20 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9372 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.66E-008  atm-m3/mole  (5.74E-003 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:  4.236E-012 atm-m3/mole  (4.292E-007 Pa-m3/mole)
      VP:   3.77E-009 mm Hg (source: MPBPVP)
      WS:   298 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -5.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.836
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5728
   Biowin2 (Non-Linear Model)     :   0.1725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7881  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.0893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3865
 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):  9.55E-006 Pa (7.16E-008 mm Hg)
  Log Koa (Koawin est  ): 7.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.314 
       Octanol/air (Koa) model:  1.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.919 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  0.00134 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.2465 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 155.7065 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.860 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.824 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.275001 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.325000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     5.214 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.348 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.94 (Junge-Pankow, Mackay avg)
      0.00134 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  119.8  L/kg (MCI method)
      Log Koc:  2.079       (MCI method)
      Koc    :  68.48  L/kg (Kow method)
      Log Koc:  1.836       (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 = 1.117 (BCF = 13.08 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7385 days (HL = 0.1826 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.125 (BCF = 13.34)
   Log BAF Arnot-Gobas method (upper trophic) = 1.125 (BAF = 13.34)
       log Kow used: 2.20 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+004  hours   (687.4 days)
    Half-Life from Model Lake : 1.801E+005  hours   (7504 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.127           1.29         1000       
   Water     27              360          1000       
   Soil      72.7            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 458 hr