CAS Num: 125109-85-5
SMILES : O=CCC(c1cccc(c1)C(C)C)C
CHEM   : Benzenepropanal, .beta.-methyl-3-(1-methylethyl)-
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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  270.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00856  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.14  (Modified Grain method)
    Subcooled liquid VP: 0.00931 mm Hg (25 deg C, Mod-Grain method)
                       : 1.24 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.59
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.048 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:   5.60E-006  atm-m3/mole  (5.68E-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:  9.488E-005 atm-m3/mole  (9.613E+000 Pa-m3/mole)
      VP:   0.00856 mm Hg (source: MPBPVP)
      WS:   22.6 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0509
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6513  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6328  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6214
   Biowin6 (MITI Non-Linear Model):   0.7806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2015
 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):  1.24 Pa (0.00931 mm Hg)
  Log Koa (Koawin est  ): 7.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  2.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.73E-005 
       Mackay model           :  0.000193 
       Octanol/air (Koa) model:  0.000207 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6043 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00014 (Junge-Pankow, Mackay avg)
      0.000207 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  288.6  L/kg (MCI method)
      Log Koc:  2.460       (MCI method)
      Koc    :  722  L/kg (Kow method)
      Log Koc:  2.859       (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 = 2.245 (BCF = 175.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2497 days (HL = 1.777 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.599 (BCF = 396.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 397.4)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      145.6  hours   (6.068 days)
    Half-Life from Model Lake :       1704  hours   (71.02 days)

 Removal In Wastewater Treatment:
    Total removal:              26.33  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.81  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       0.284           6.03         1000       
   Water     20.1            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 983 hr