CAS Number: 65887-08-3
SMILES : CSCC(=Cc1ccccc1)C=O
CHEM   : (E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal
MOL FOR: C11 H12 O1 S1 
MOL WT : 192.28
------------------------------ 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) =  2.45
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  302.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.185  (Modified Grain method)
    Subcooled liquid VP: 0.00168 mm Hg (25 deg C, Mod-Grain method)
                       : 0.223 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  385.7
       log Kow used: 2.45 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  541.26 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 :   2.68E-008  atm-m3/mole  (2.71E-003 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  9.118E-007 atm-m3/mole  (9.239E-002 Pa-m3/mole)
      VP:   0.00139 mm Hg (source: MPBPVP)
      WS:   386 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -5.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.410
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0687
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8186  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7719  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6486
   Biowin6 (MITI Non-Linear Model):   0.6892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 8.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  6.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.00502 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3032 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.201 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):
      0.000777 (Junge-Pankow, Mackay avg)
      0.00502 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  205.4  L/kg (MCI method)
      Log Koc:  2.313       (MCI method)
      Koc    :  112.5  L/kg (Kow method)
      Log Koc:  2.051       (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 = 1.285 (BCF = 19.26 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3610 days (HL = 0.4355 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.410 (BCF = 25.7)
   Log BAF Arnot-Gobas method (upper trophic) = 1.410 (BAF = 25.7)
       log Kow used: 2.45 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.029E+004  hours   (1262 days)
    Half-Life from Model Lake : 3.306E+005  hours   (1.378E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           3.26         1000       
   Water     22.8            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.222           3.24e+003    0          
     Persistence Time: 544 hr