CAS Number: 97-88-1
SMILES : O=C(OCCCC)C(=C)C
CHEM   : 2-Propenoic acid, 2-methyl-, butyl ester
MOL FOR: C8 H14 O2 
MOL WT : 142.20
------------------------------ 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) =  2.75
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  162.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  335  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75 deg C
    BP  (exp database):  160 deg C
    VP  (exp database):  2.12E+00 mm Hg (2.83E+002 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  284.6
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  800 mg/L (25 deg C)
        Exper. Ref:  ULLMANN'S ENCYCL; A21:159
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.95 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Methacrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.39E-004  atm-m3/mole  (3.44E+001 Pa-m3/mole)
   Group Method:   7.92E-004  atm-m3/mole  (8.02E+001 Pa-m3/mole)
   Exper Database: 4.96E-04  atm-m3/mole  (5.03E+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:  1.650E-003 atm-m3/mole  (1.672E+002 Pa-m3/mole)
      VP:   2.51 mm Hg (source: MPBPVP)
      WS:   285 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -1.693  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.573
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9625
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3235  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7943
   Biowin6 (MITI Non-Linear Model):   0.9047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4620
 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):  283 Pa (2.12 mm Hg)
  Log Koa (Koawin est  ): 4.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-008 
       Octanol/air (Koa) model:  9.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.83E-007 
       Mackay model           :  8.49E-007 
       Octanol/air (Koa) model:  7.35E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6933 E-12 cm3/molecule-sec
      Half-Life =     0.471 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.656 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi):
      6.16E-007 (Junge-Pankow, Mackay avg)
      7.35E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  55.32  L/kg (MCI method)
      Log Koc:  1.743       (MCI method)
      Koc    :  283.5  L/kg (Kow method)
      Log Koc:  2.453       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.727E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.054  years  
  Kb Half-Life at pH 7:      80.536  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.567 (BCF = 36.92 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9825 days (HL = 0.1041 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.437 (BCF = 27.38)
   Log BAF Arnot-Gobas method (upper trophic) = 1.437 (BAF = 27.38)
       log Kow used: 2.88 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000496 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.624  hours
    Half-Life from Model Lake :      128.6  hours   (5.359 days)
 
 Removal In Wastewater Treatment:
    Total removal:              21.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.18  percent
    Total to Air:               17.39  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.29            7.71         1000       
   Water     33.9            208          1000       
   Soil      62.7            416          1000       
   Sediment  0.124           1.87e+003    0          
     Persistence Time: 172 hr