CAS Num: 018127-01-0
SMILES : O=CCCc(ccc(c1)C(C)(C)C)c1
CHEM   : Benzenepropanal, 4-(1,1-dimethylethyl)-
MOL FOR: C13 H18 O1 
MOL WT : 190.29
------------------------------ 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  273.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00499  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.666  (Modified Grain method)
    Subcooled liquid VP: 0.00781 mm Hg (25 deg C, Mod-Grain method)
                       : 1.04 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.05
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.88E-005  atm-m3/mole  (1.90E+000 Pa-m3/mole)
   Group Method:   3.88E-006  atm-m3/mole  (3.93E-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:  5.935E-005 atm-m3/mole  (6.014E+000 Pa-m3/mole)
      VP:   0.00499 mm Hg (source: MPBPVP)
      WS:   21.1 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.054
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8123
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5140  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6529
   Biowin6 (MITI Non-Linear Model):   0.7347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0918
 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):  1.04 Pa (0.00781 mm Hg)
  Log Koa (Koawin est  ): 7.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  2.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.000222 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5785 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000167 (Junge-Pankow, Mackay avg)
      0.000222 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  252.9  L/kg (MCI method)
      Log Koc:  2.403       (MCI method)
      Koc    :  750.2  L/kg (Kow method)
      Log Koc:  2.875       (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 = 2.268 (BCF = 185.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3736 days (HL = 2.364 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.678 (BCF = 476.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.679 (BAF = 477.9)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      209.6  hours   (8.732 days)
    Half-Life from Model Lake :       2402  hours   (100.1 days)

 Removal In Wastewater Treatment:
    Total removal:              27.53  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.08  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.369           8.13         1000       
   Water     20.6            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 981 hr