CAS Number: 106-63-8
SMILES : O=C(OCC(C)C)C=C
CHEM   : 2-Propenoic acid, 2-methylpropyl ester
MOL FOR: C7 H12 O2 
MOL WT : 128.17
------------------------------ 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) =  2.13
    Log Kow (Exper. database match) =  2.22
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  133.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.22E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -61 deg C
    BP  (exp database):  132 deg C
    VP  (exp database):  8.07E+00 mm Hg (1.08E+003 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1188
       log Kow used: 2.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1800 mg/L (25 deg C)
        Exper. Ref:  ULLMANN'S ENCYCL; A21:159
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2405.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.16E-004  atm-m3/mole  (2.19E+001 Pa-m3/mole)
   Group Method:   1.51E-004  atm-m3/mole  (1.53E+001 Pa-m3/mole)
   Exper Database: 7.56E-04  atm-m3/mole  (7.66E+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:  1.297E-003 atm-m3/mole  (1.315E+002 Pa-m3/mole)
      VP:   9.14 mm Hg (source: MPBPVP)
      WS:   1.19E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (exp database)
  Log Kaw used:  -1.510  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.730
      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)    :   0.6927
   Biowin6 (MITI Non-Linear Model):   0.8489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4884
 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 (8.07 mm Hg)
  Log Koa (Koawin est  ): 3.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-009 
       Octanol/air (Koa) model:  1.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-007 
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  1.05E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7639 E-12 cm3/molecule-sec
      Half-Life =     0.777 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      1.62E-007 (Junge-Pankow, Mackay avg)
      1.05E-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    :  122.3  L/kg (Kow method)
      Log Koc:  2.087       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.330E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.651  years  
  Kb Half-Life at pH 7:      16.512  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.132 (BCF = 13.54 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3243 days (HL = 0.0474 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.918 (BCF = 8.28)
   Log BAF Arnot-Gobas method (upper trophic) = 0.918 (BAF = 8.28)
       log Kow used: 2.22 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000756 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.032  hours
    Half-Life from Model Lake :      117.1  hours   (4.879 days)
 
 Removal In Wastewater Treatment:
    Total removal:              26.20  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:               24.14  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.31            16.7         1000       
   Water     44.4            360          1000       
   Soil      47.1            720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 166 hr