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CAS Num: 041496-43-9
SMILES : O=CC(C)Cc(ccc(c1)C)c1
CHEM   : Benzenepropanal, a,4-dimethyl-
MOL FOR: C11 H14 O1 
MOL WT : 162.23
------------------------------ 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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  246.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0329  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  4.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  184
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.07E-005  atm-m3/mole  (1.08E+000 Pa-m3/mole)
   Group Method:   4.15E-006  atm-m3/mole  (4.21E-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:  3.817E-005 atm-m3/mole  (3.867E+000 Pa-m3/mole)
      VP:   0.0329 mm Hg (source: MPBPVP)
      WS:   184 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0643
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7133  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6093
   Biowin6 (MITI Non-Linear Model):   0.7629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1621
 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):  4.25 Pa (0.0319 mm Hg)
  Log Koa (Koawin est  ): 6.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-007 
       Octanol/air (Koa) model:  5.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-005 
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  4.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0601 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.09E-005 (Junge-Pankow, Mackay avg)
      4.49E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  94.78  L/kg (MCI method)
      Log Koc:  1.977       (MCI method)
      Koc    :  226.6  L/kg (Kow method)
      Log Koc:  2.355       (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 = 1.645 (BCF = 44.16 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1611 days (HL = 0.6901 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.886 (BCF = 76.92)
   Log BAF Arnot-Gobas method (upper trophic) = 1.886 (BAF = 76.92)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        181  hours   (7.541 days)
    Half-Life from Model Lake :       2081  hours   (86.72 days)

 Removal In Wastewater Treatment:
    Total removal:               5.91  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.56  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.404           7.76         1000       
   Water     24.9            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.161           8.1e+003     0          
     Persistence Time: 886 hr