CAS Number: 24903-95-5
SMILES : O=C(C(CC1C2)C1(C)C)C2
CHEM   : Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-
MOL FOR: C9 H14 O1 
MOL WT : 138.21
------------------------------ 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) =  2.59
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  194.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.673  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  89.7  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  522
       log Kow used: 2.59 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1503.1 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.27E-005  atm-m3/mole  (5.34E+000 Pa-m3/mole)
   Group Method:   9.30E-006  atm-m3/mole  (9.42E-001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.345E-004 atm-m3/mole  (2.376E+001 Pa-m3/mole)
      VP:   0.673 mm Hg (source: MPBPVP)
      WS:   522 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -2.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.257
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5046
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5712
   Biowin6 (MITI Non-Linear Model):   0.5641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3303
 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):  82.1 Pa (0.616 mm Hg)
  Log Koa (Koawin est  ): 5.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  4.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-006 
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  3.55E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5583 E-12 cm3/molecule-sec
      Half-Life =     1.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.12E-006 (Junge-Pankow, Mackay avg)
      3.55E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  75.81  L/kg (MCI method)
      Log Koc:  1.880       (MCI method)
      Koc    :  357.5  L/kg (Kow method)
      Log Koc:  2.553       (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 = 1.377 (BCF = 23.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1218 days (HL = 0.7554 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.565 (BCF = 36.74)
   Log BAF Arnot-Gobas method (upper trophic) = 1.565 (BAF = 36.74)
       log Kow used: 2.59 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      75.21  hours   (3.134 days)
    Half-Life from Model Lake :      919.1  hours   (38.29 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.88  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.26  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.898           17.7         1000       
   Water     26              900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 845 hr