CAS Number: 818-58-6
SMILES : O=C(OC)CC=CC
CHEM   : 3-PENTENOIC ACID, METHYL ESTER
MOL FOR: C6 H10 O2 
MOL WT : 114.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  1.63
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  132.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.8  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.17E+003  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4259
       log Kow used: 1.63 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9411.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.61E-004  atm-m3/mole  (3.66E+001 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:  3.103E-004 atm-m3/mole  (3.145E+001 Pa-m3/mole)
      VP:   8.8 mm Hg (source: MPBPVP)
      WS:   4.26E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -1.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.461
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9758
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3855  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7789
   Biowin6 (MITI Non-Linear Model):   0.9004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4100
 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):  1.08E+003 Pa (8.13 mm Hg)
  Log Koa (Koawin est  ): 3.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-009 
       Octanol/air (Koa) model:  7.1E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-007 
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  5.68E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0431 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  64.6431 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.250 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.986 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):
      1.61E-007 (Junge-Pankow, Mackay avg)
      5.68E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  19.41  L/kg (MCI method)
      Log Koc:  1.288       (MCI method)
      Koc    :  57.69  L/kg (Kow method)
      Log Koc:  1.761       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.083E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.520  days   
  Kb Half-Life at pH 7:       1.055  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.743 (BCF = 5.539 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3427 days (HL = 0.04543 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.539 (BCF = 3.456)
   Log BAF Arnot-Gobas method (upper trophic) = 0.539 (BAF = 3.456)
       log Kow used: 1.63 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000361 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.823  hours
    Half-Life from Model Lake :      120.4  hours   (5.016 days)
 
 Removal In Wastewater Treatment:
    Total removal:              15.88  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:               14.10  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.817           1.44         1000       
   Water     42.1            208          1000       
   Soil      57              416          1000       
   Sediment  0.103           1.87e+003    0          
     Persistence Time: 147 hr