CAS Number: 10373-78-1
SMILES : O=C1C2(C(C(C1(=O))CC2)(C)C)C
CHEM   : Bicyclo[2.2.1]heptane-2,3-dione, 1,7,7-trimethyl-, (.+-.)-
MOL FOR: C10 H14 O2 
MOL WT : 166.22
------------------------------ 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) =  0.75
    Log Kow (Exper. database match) =  1.52
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  255.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000485  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0647  (Modified Grain method)
    MP  (exp database):  198-200 deg C
    Subcooled liquid VP: 0.0322 mm Hg (25 deg C, Mod-Grain method)
                       : 4.3 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3225
       log Kow used: 1.52 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1700 mg/L (37 deg C)
        Exper. Ref:  K, KAWAI [J.OSAKA UNIV. DENT. SCH.,] 28: 153-160
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  398.35 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.10E-007  atm-m3/mole  (2.13E-002 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:  3.289E-008 atm-m3/mole  (3.333E-003 Pa-m3/mole)
      VP:   0.000485 mm Hg (source: MPBPVP)
      WS:   3.23E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (exp database)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.586
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3006
   Biowin2 (Non-Linear Model)     :   0.0574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4060
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2717
 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):  4.29 Pa (0.0322 mm Hg)
  Log Koa (Koawin est  ): 6.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-007 
       Octanol/air (Koa) model:  9.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.59E-005 
       Octanol/air (Koa) model:  7.57E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5015 E-12 cm3/molecule-sec
      Half-Life =     1.426 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.06E-005 (Junge-Pankow, Mackay avg)
      7.57E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  20.29  L/kg (Kow method)
      Log Koc:  1.307       (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 = 0.670 (BCF = 4.676 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5049 days (HL = 0.3127 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.612 (BCF = 4.094)
   Log BAF Arnot-Gobas method (upper trophic) = 0.612 (BAF = 4.094)
       log Kow used: 1.52 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3596  hours   (149.8 days)
    Half-Life from Model Lake : 3.933E+004  hours   (1639 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            34.2         1000       
   Water     40.1            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 793 hr