CAS Number: 101-39-3
SMILES : O=CC(=Cc(cccc1)c1)C
CHEM   : 2-Propenal, 2-methyl-3-phenyl-
MOL FOR: C10 H10 O1 
MOL WT : 146.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.37
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  240.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.025  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.33  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  251.6 deg C
    VP  (exp database):  1.50E-02 mm Hg (2.00E+000 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  752.8
       log Kow used: 2.37 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1781 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 :   2.51E-006  atm-m3/mole  (2.54E-001 Pa-m3/mole)
   Group Method:   2.13E-006  atm-m3/mole  (2.16E-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:  6.388E-006 atm-m3/mole  (6.473E-001 Pa-m3/mole)
      VP:   0.025 mm Hg (source: MPBPVP)
      WS:   753 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -3.989  (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)         :   1.0907
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8384  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7363
   Biowin6 (MITI Non-Linear Model):   0.8452
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5466
 Ready Biodegradability Prediction:   YES
 
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 Pa (0.015 mm Hg)
  Log Koa (Koawin est  ): 6.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-006 
       Octanol/air (Koa) model:  5.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-005 
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  4.49E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.3932 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.652 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi):
      8.71E-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    :  59.08  L/kg (MCI method)
      Log Koc:  1.771       (MCI method)
      Koc    :  101.6  L/kg (Kow method)
      Log Koc:  2.007       (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 = 1.228 (BCF = 16.89 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2936 days (HL = 0.5086 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.346 (BCF = 22.21)
   Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.21)
       log Kow used: 2.37 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      333.6  hours   (13.9 days)
    Half-Life from Model Lake :       3740  hours   (155.9 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.413           3.73         1000       
   Water     30.2            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 424 hr