CAS Number: 6284-46-4
SMILES : CC=CC(=O)OC(C)C
CHEM   : propan-2-yl (E)-but-2-enoate
MOL FOR: C7 H12 O2 
MOL WT : 128.17
------------------------------ 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) =  2.05
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  141.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  780  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1663
       log Kow used: 2.05 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5143.1 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.55E-004  atm-m3/mole  (2.59E+001 Pa-m3/mole)
   Group Method:   1.44E-004  atm-m3/mole  (1.46E+001 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:  5.932E-004 atm-m3/mole  (6.011E+001 Pa-m3/mole)
      VP:   5.85 mm Hg (source: MPBPVP)
      WS:   1.66E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -1.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.032
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8607
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8918  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6375
   Biowin6 (MITI Non-Linear Model):   0.7837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4563
 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):  716 Pa (5.37 mm Hg)
  Log Koa (Koawin est  ): 4.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.19E-009 
       Octanol/air (Koa) model:  2.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-007 
       Mackay model           :  3.35E-007 
       Octanol/air (Koa) model:  2.11E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3146 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  25.9746 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.505 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.941 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      2.43E-007 (Junge-Pankow, Mackay avg)
      2.11E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  29.75  L/kg (MCI method)
      Log Koc:  1.473       (MCI method)
      Koc    :  98.5  L/kg (Kow method)
      Log Koc:  1.993       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.640E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.307  years  
  Kb Half-Life at pH 7:      33.074  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.019 (BCF = 10.45 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2548 days (HL = 0.05562 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.847 (BCF = 7.025)
   Log BAF Arnot-Gobas method (upper trophic) = 0.847 (BAF = 7.025)
       log Kow used: 2.05 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.758  hours
    Half-Life from Model Lake :      157.7  hours   (6.573 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                6.67  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            8.97         1000       
   Water     34.4            360          1000       
   Soil      63.4            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 287 hr