CAS Number: 6203-18-5
SMILES : O=CC=Cc(ccc(N(C)C)c1)c1
CHEM   : 2-Propenal, 3- 4-(dimethylamino)phenyl -
MOL FOR: C11 H13 N1 O1 
MOL WT : 175.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  2.00
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  278.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00374  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.498  (Modified Grain method)
    Subcooled liquid VP: 0.00618 mm Hg (25 deg C, Mod-Grain method)
                       : 0.824 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1147
       log Kow used: 2.00 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11992 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.55E-008  atm-m3/mole  (2.58E-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:  7.518E-007 atm-m3/mole  (7.618E-002 Pa-m3/mole)
      VP:   0.00374 mm Hg (source: MPBPVP)
      WS:   1.15E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -5.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.982
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7435
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5795  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5635
   Biowin6 (MITI Non-Linear Model):   0.4868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8041
 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):  0.824 Pa (0.00618 mm Hg)
  Log Koa (Koawin est  ): 7.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-006 
       Octanol/air (Koa) model:  2.36E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.000291 
       Octanol/air (Koa) model:  0.00188 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.5836 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 241.1676 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.538 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.000211 (Junge-Pankow, Mackay avg)
      0.00188 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  19.87  L/kg (MCI method)
      Log Koc:  1.298       (MCI method)
      Koc    :  54.56  L/kg (Kow method)
      Log Koc:  1.737       (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 v3.01):
   Log BCF from regression-based method = 0.984 (BCF = 9.632 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5838 days (HL = 0.2607 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.783)
   Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.783)
       log Kow used: 2.00 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.55E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.039E+004  hours   (1266 days)
    Half-Life from Model Lake : 3.317E+005  hours   (1.382E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.057           1.07         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 798 hr