CAS Number: 4170-30-3
SMILES : O=CC=CC
CHEM   : 2-Butenal
MOL FOR: C4 H6 O1 
MOL WT : 70.09
------------------------------ 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) =  0.60
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  92.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  31.5  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  4.2E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -76.5 deg C
    BP  (exp database):  104 deg C
    VP  (exp database):  3.00E+01 mm Hg (4.00E+003 Pa) at 20 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.148e+004
       log Kow used: 0.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+005 mg/L (2 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.81e+005 mg/L (20 deg C)
        Exper. Ref:  BAXTER,WFJR (1979)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4148e+005 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 :   5.61E-005  atm-m3/mole  (5.68E+000 Pa-m3/mole)
   Group Method:   1.90E-005  atm-m3/mole  (1.92E+000 Pa-m3/mole)
   Exper Database: 1.94E-05  atm-m3/mole  (1.97E+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:  7.003E-005 atm-m3/mole  (7.096E+000 Pa-m3/mole)
      VP:   31.5 mm Hg (source: MPBPVP)
      WS:   4.15E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -3.101  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.701
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9988
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9433  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9278
   Biowin6 (MITI Non-Linear Model):   0.9652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7320
 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):  4E+003 Pa (30 mm Hg)
  Log Koa (Koawin est  ): 3.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-010 
       Octanol/air (Koa) model:  1.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-008 
       Mackay model           :  6E-008 
       Octanol/air (Koa) model:  9.86E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1900 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  38.7740 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.547 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.310 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):
      4.35E-008 (Junge-Pankow, Mackay avg)
      9.86E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.793  L/kg (MCI method)
      Log Koc:  0.254       (MCI method)
      Koc    :  10.66  L/kg (Kow method)
      Log Koc:  1.028       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8427 days (HL = 0.1436 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.099 (BCF = 1.255)
   Log BAF Arnot-Gobas method (upper trophic) = 0.099 (BAF = 1.255)
       log Kow used: 0.60 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.94E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      26.12  hours   (1.088 days)
    Half-Life from Model Lake :      355.2  hours   (14.8 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.07  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             6.82         1000       
   Water     46.8            360          1000       
   Soil      51.9            720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 311 hr