CAS Number: 134454-31-2
SMILES : CCCCCC1C(O1)C=CC=O
CHEM   : (E)-3-[(2R,3S)-3-pentyloxiran-2-yl]prop-2-enal
MOL FOR: C10 H16 O2 
MOL WT : 168.24
------------------------------ 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) =  2.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  243.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0393  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  5.24  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1153
       log Kow used: 2.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3985 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Epoxides, mono
       Vinyl/Allyl Ethers
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.77E-007  atm-m3/mole  (3.82E-002 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:  7.545E-006 atm-m3/mole  (7.645E-001 Pa-m3/mole)
      VP:   0.0393 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:  2.03  (KowWin est)
  Log Kaw used:  -4.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.842
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7132
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1394  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8598
   Biowin6 (MITI Non-Linear Model):   0.8630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3399
 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):  5.05 Pa (0.0379 mm Hg)
  Log Koa (Koawin est  ): 6.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-007 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-005 
       Mackay model           :  4.75E-005 
       Octanol/air (Koa) model:  0.000136 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2584 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  44.8424 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.037 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.862 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):
      3.45E-005 (Junge-Pankow, Mackay avg)
      0.000136 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  15.45  L/kg (MCI method)
      Log Koc:  1.189       (MCI method)
      Koc    :  53.47  L/kg (Kow method)
      Log Koc:  1.728       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.129E+003  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.646E+002  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       1.706  hours    [cis-isomer]
  Ka Half-Life at pH 7:       7.276  hours    [trans-isomer]
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.008 (BCF = 10.18 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5219 days (HL = 0.3007 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.030 (BCF = 10.71)
   Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.71)
       log Kow used: 2.03 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2016  hours   (83.99 days)
    Half-Life from Model Lake :  2.21E+004  hours   (920.8 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.657           5.95         1000       
   Water     36.7            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0911          3.24e+003    0          
     Persistence Time: 399 hr