CAS Num: 094406-15-2
SMILES : CC1(C2CCCC=C2C(C1)(C)C(=O))C
CHEM   : 1H-Indenecarboxaldehyde, 2,3,3a,4,5,6-hexahydro-1,3,3-trimethyl-
MOL FOR: C13 H20 O1 
MOL WT : 192.30
------------------------------ 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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  258.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00954  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.27  (Modified Grain method)
    Subcooled liquid VP: 0.0176 mm Hg (25 deg C, Mod-Grain method)
                       : 2.34 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  23.59
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.078 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 :   3.09E-004  atm-m3/mole  (3.13E+001 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:  1.023E-004 atm-m3/mole  (1.037E+001 Pa-m3/mole)
      VP:   0.00954 mm Hg (source: MPBPVP)
      WS:   23.6 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -1.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5728
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7854
   Biowin6 (MITI Non-Linear Model):   0.8052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4627
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 5.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  1.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  1.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2457 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi):
      7.42E-005 (Junge-Pankow, Mackay avg)
      1.15E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  240.4  L/kg (MCI method)
      Log Koc:  2.381       (MCI method)
      Koc    :  686.2  L/kg (Kow method)
      Log Koc:  2.836       (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 = 2.222 (BCF = 166.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6891 days (HL = 4.888 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.752 (BCF = 565.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.756 (BAF = 570.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.000309 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.043  hours
    Half-Life from Model Lake :      160.4  hours   (6.682 days)

 Removal In Wastewater Treatment:
    Total removal:              32.79  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    23.01  percent
    Total to Air:                9.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.185           1.38         1000       
   Water     17.7            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 634 hr