CAS Number: 94089-01-7
SMILES : CCCC=CCOC(=O)C(C)CC
CHEM   : [(E)-hex-2-enyl] 2-methylbutanoate
MOL FOR: C11 H20 O2 
MOL WT : 184.28
------------------------------ 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) =  4.01
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  224.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.106  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  14.1  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.61
       log Kow used: 4.01 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.581 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.49E-003  atm-m3/mole  (1.51E+002 Pa-m3/mole)
   Group Method:   1.65E-003  atm-m3/mole  (1.68E+002 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:  1.311E-003 atm-m3/mole  (1.328E+002 Pa-m3/mole)
      VP:   0.106 mm Hg (source: MPBPVP)
      WS:   19.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -1.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.225
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9424
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2305  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0799  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6682
   Biowin6 (MITI Non-Linear Model):   0.7999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2426
 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):  13.2 Pa (0.0989 mm Hg)
  Log Koa (Koawin est  ): 5.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  4.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.22E-006 
       Mackay model           :  1.82E-005 
       Octanol/air (Koa) model:  3.3E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5824 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.1824 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.829 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1.32E-005 (Junge-Pankow, Mackay avg)
      3.3E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  350.5  L/kg (MCI method)
      Log Koc:  2.545       (MCI method)
      Koc    :  1196  L/kg (Kow method)
      Log Koc:  3.078       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.168E-002  L/mol-sec
  Kb Half-Life at pH 8:     192.478  days   
  Kb Half-Life at pH 7:       5.270  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.315 (BCF = 206.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6640 days (HL = 0.2168 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.931 (BCF = 85.31)
   Log BAF Arnot-Gobas method (upper trophic) = 1.931 (BAF = 85.31)
       log Kow used: 4.01 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.867  hours
    Half-Life from Model Lake :      134.2  hours   (5.591 days)
 
 Removal In Wastewater Treatment:
    Total removal:              55.01  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    25.61  percent
    Total to Air:               29.16  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.479           1.4          1000       
   Water     25.8            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.38            3.24e+003    0          
     Persistence Time: 257 hr