CAS Number: 85761-70-2
SMILES : CCCC=CC=O
CHEM   : (E)-hex-2-enal
MOL FOR: C6 H10 O1 
MOL WT : 98.15
------------------------------ 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) =  1.58
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  139.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  629  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  146.5 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5261
       log Kow used: 1.58 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16706 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 :   9.88E-005  atm-m3/mole  (1.00E+001 Pa-m3/mole)
   Group Method:   4.55E-005  atm-m3/mole  (4.62E+000 Pa-m3/mole)
   Exper Database: 4.89E-05  atm-m3/mole  (4.95E+000 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:  1.159E-004 atm-m3/mole  (1.174E+001 Pa-m3/mole)
      VP:   4.72 mm Hg (source: MPBPVP)
      WS:   5.26E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -2.699  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.279
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3029  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1718  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9432
   Biowin6 (MITI Non-Linear Model):   0.9668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4663
 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):  576 Pa (4.32 mm Hg)
  Log Koa (Koawin est  ): 4.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-009 
       Octanol/air (Koa) model:  4.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  3.73E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5189 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.1029 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.123 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      3.02E-007 (Junge-Pankow, Mackay avg)
      3.73E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.956  L/kg (MCI method)
      Log Koc:  0.775       (MCI method)
      Koc    :  37.13  L/kg (Kow method)
      Log Koc:  1.570       (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 = 0.712 (BCF = 5.15 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5303 days (HL = 0.2949 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.659 (BCF = 4.562)
   Log BAF Arnot-Gobas method (upper trophic) = 0.659 (BAF = 4.562)
       log Kow used: 1.58 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.89E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.87  hours
    Half-Life from Model Lake :      223.5  hours   (9.313 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                2.56  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            5.6          1000       
   Water     40.8            208          1000       
   Soil      57.6            416          1000       
   Sediment  0.0798          1.87e+003    0          
     Persistence Time: 208 hr