CAS Num: 060113-43-1
SMILES : O=CC1C(C2C(C)(C)C(C2)C1)C
CHEM   : Bicyclo[3.1.1]heptane-3-carboxaldehyde, 2,6,6-trimethyl-
MOL FOR: C11 H18 O1 
MOL WT : 166.27
------------------------------ 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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  216.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.155  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  20.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  100.8
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  181.71 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.69E-004  atm-m3/mole  (1.71E+001 Pa-m3/mole)
   Group Method:   5.73E-005  atm-m3/mole  (5.81E+000 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:  3.364E-004 atm-m3/mole  (3.409E+001 Pa-m3/mole)
      VP:   0.155 mm Hg (source: MPBPVP)
      WS:   101 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -2.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7691
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6419  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7870
   Biowin6 (MITI Non-Linear Model):   0.7072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3035
 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):  19.2 Pa (0.144 mm Hg)
  Log Koa (Koawin est  ): 5.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E-007 
       Octanol/air (Koa) model:  6.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.64E-006 
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  5.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6669 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.07E-006 (Junge-Pankow, Mackay avg)
      5.42E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  79.18  L/kg (MCI method)
      Log Koc:  1.899       (MCI method)
      Koc    :  323.7  L/kg (Kow method)
      Log Koc:  2.510       (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 = 1.832 (BCF = 67.99 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6192 days (HL = 4.161 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.261 (BCF = 182.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.262 (BAF = 182.8)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.49  hours
    Half-Life from Model Lake :      266.2  hours   (11.09 days)

 Removal In Wastewater Treatment:
    Total removal:              11.51  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.63  percent
    Total to Air:                2.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.579           6.47         1000       
   Water     24.7            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 713 hr