CAS Num: 000080-54-6
SMILES : O=CC(C)Cc(ccc(c1)C(C)(C)C)c1
CHEM   : Benzenepropanal, 4-(1,1-dimethylethyl)-.alpha.-methyl-
MOL FOR: C14 H20 O1 
MOL WT : 204.31
------------------------------ 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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  280.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.477  (Modified Grain method)
    Subcooled liquid VP: 0.0056 mm Hg (25 deg C, Mod-Grain method)
                       : 0.746 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.859
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.49E-005  atm-m3/mole  (2.53E+000 Pa-m3/mole)
   Group Method:   8.48E-006  atm-m3/mole  (8.59E-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:  1.225E-004 atm-m3/mole  (1.241E+001 Pa-m3/mole)
      VP:   0.00358 mm Hg (source: MPBPVP)
      WS:   7.86 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8056
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5115
   Biowin6 (MITI Non-Linear Model):   0.5259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3632
 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):  0.747 Pa (0.0056 mm Hg)
  Log Koa (Koawin est  ): 7.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-006 
       Octanol/air (Koa) model:  5.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000145 
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.000441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0369 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000233 (Junge-Pankow, Mackay avg)
      0.000441 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  405.7  L/kg (MCI method)
      Log Koc:  2.608       (MCI method)
      Koc    :  1281  L/kg (Kow method)
      Log Koc:  3.107       (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 = 2.544 (BCF = 349.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4956 days (HL = 3.131 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.923 (BCF = 838.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.928 (BAF = 847.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      100.1  hours   (4.173 days)
    Half-Life from Model Lake :       1212  hours   (50.51 days)

 Removal In Wastewater Treatment:
    Total removal:              48.68  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.98  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.357           7.77         1000       
   Water     19.2            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.431           8.1e+003     0          
     Persistence Time: 999 hr