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CAS Num: 009000-78-6
SMILES : O=C2C=Cc1ccc(O)cc1O2
CHEM   : Opopanax (gum)
MOL FOR: C9 H6 O3 
MOL WT : 162.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.03
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  BIOBYTE (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  332.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.13E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.17E-005  (Modified Grain method)
    MP  (exp database):  230.5 deg C
    Subcooled liquid VP: 9.92E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0132 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.138e+004
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21678 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.23E-010  atm-m3/mole  (7.33E-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:  1.149E-011 atm-m3/mole  (1.164E-006 Pa-m3/mole)
      VP:   6.13E-007 mm Hg (source: MPBPVP)
      WS:   1.14E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -7.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0374  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8824  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6747
   Biowin6 (MITI Non-Linear Model):   0.7679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6553
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0132 Pa (9.92E-005 mm Hg)
  Log Koa (Koawin est  ): 9.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000227 
       Octanol/air (Koa) model:  0.000316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00813 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.0246 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7347 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.013 (Junge-Pankow, Mackay avg)
      0.0246 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  160.6  L/kg (MCI method)
      Log Koc:  2.206       (MCI method)
      Koc    :  79.49  L/kg (Kow method)
      Log Koc:  1.900       (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 v3.00):
   Log BCF from regression-based method = 0.709 (BCF = 5.123 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6339 days (HL = 0.02323 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.53)
   Log BAF Arnot-Gobas method (upper trophic) = 0.403 (BAF = 2.53)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  7.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+006  hours   (4.297E+004 days)
    Half-Life from Model Lake : 1.125E+007  hours   (4.687E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0158          4.05         1000       
   Water     18.5            360          1000       
   Soil      81.3            720          1000       
   Sediment  0.15            3.24e+003    0          
     Persistence Time: 739 hr