CAS Number: 9000-50-4
SMILES : Oc1c(C)c(O)c(C(=O)(C))c(O2)c1C3(C)C2=CC(=O)(C(C(=O)(C))C3(=O))
CHEM   : Oils, oakmoss-resinoid
MOL FOR: C18 H16 O7 
MOL WT : 344.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  2.78
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  SANGSTER (1993)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  520.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.49E-010  (Modified Grain method)
    MP  (exp database):  204 deg C
    Subcooled liquid VP: 1.46E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 1.95E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.46
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9651e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Benzyl Ketones 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.82E-021  atm-m3/mole  (2.86E-016 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:  9.577E-015 atm-m3/mole  (9.704E-010 Pa-m3/mole)
      VP:   1.87E-012 mm Hg (source: MPBPVP)
      WS:   88.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -18.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.818
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.3158
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1160  (months      )
   Biowin4 (Primary Survey Model) :   3.1966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6114
   Biowin6 (MITI Non-Linear Model):   0.2464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3708
 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):  1.95E-008 Pa (1.46E-010 mm Hg)
  Log Koa (Koawin est  ): 21.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  154 
       Octanol/air (Koa) model:  1.61E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.1788 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.486 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.995E+004  L/kg (MCI method)
      Log Koc:  4.778       (MCI method)
      Koc    :  6420  L/kg (Kow method)
      Log Koc:  3.808       (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 = 0.760 (BCF = 5.756 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.5610 days (HL = 0.002748 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.628 (BCF = 4.243)
   Log BAF Arnot-Gobas method (upper trophic) = 0.628 (BAF = 4.243)
       log Kow used: 2.88 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.82E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.853E+017  hours   (1.605E+016 days)
    Half-Life from Model Lake : 4.203E+018  hours   (1.751E+017 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       5.59e-011       0.89         1000       
   Water     5.47            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr