CAS Number: 18486-69-6
SMILES : CC1(C2CC1CC=C2C(=O))C
CHEM   : (5R)-6,6-dimethylbicyclo[3.1.1]hept-3-ene-4-carbaldehyde
MOL FOR: C10 H14 O1 
MOL WT : 150.22
------------------------------ 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) =  2.98
       Exper. Ref:  GRIFFIN,S ET AL. (1999)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  209.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.128  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  17  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  220.5 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.9
       log Kow used: 2.98 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  731.86 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.04E-005  atm-m3/mole  (7.14E+000 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:  1.172E-004 atm-m3/mole  (1.187E+001 Pa-m3/mole)
      VP:   0.128 mm Hg (source: MPBPVP)
      WS:   216 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (exp database)
  Log Kaw used:  -2.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.521
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7767
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8156
   Biowin6 (MITI Non-Linear Model):   0.8338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2306
 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):  15.9 Pa (0.119 mm Hg)
  Log Koa (Koawin est  ): 5.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E-007 
       Octanol/air (Koa) model:  8.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.83E-006 
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  6.52E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1357 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.560 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi):
      1.1E-005 (Junge-Pankow, Mackay avg)
      6.52E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  48.37  L/kg (MCI method)
      Log Koc:  1.685       (MCI method)
      Koc    :  220.9  L/kg (Kow method)
      Log Koc:  2.344       (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 = 1.633 (BCF = 42.97 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3961 days (HL = 2.489 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.968 (BCF = 92.98)
   Log BAF Arnot-Gobas method (upper trophic) = 1.969 (BAF = 93.01)
       log Kow used: 2.98 (expkow database)
 
 Volatilization from Water:
    Henry LC:  7.04E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.44  hours
    Half-Life from Model Lake :      227.6  hours   (9.484 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.29  percent
    Total to Air:                3.43  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.5             4.2          1000       
   Water     29              900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  0.122           8.1e+003     0          
     Persistence Time: 603 hr