Dimethyl mesaconate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -92.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.213  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  210.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2189
       log Kow used: 1.76 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  820 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  2.86e+004 mg/L (15 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80683 mg/L
    Wat Sol (Exper. database match) =  820.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  28600.00
       Exper. Ref:  BEILSTEIN

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Methacrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-007  atm-m3/mole
   Group Method:   8.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -5.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0206
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1301  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9365
   Biowin6 (MITI Non-Linear Model):   0.9497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8675
 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):  26.1 Pa (0.196 mm Hg)
  Log Koa (Koawin est  ): 6.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  1.59E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-006 
       Mackay model           :  9.18E-006 
       Octanol/air (Koa) model:  0.000127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2165 E-12 cm3/molecule-sec
      Half-Life =     0.954 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.443 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): 6.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.673E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.532  years  
  Kb Half-Life at pH 7:      25.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.656 (BCF = 4.525)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8684  hours   (361.8 days)
    Half-Life from Model Lake : 9.484E+004  hours   (3952 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.71            11.8         1000       
   Water     30.9            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.0871          3.24e+003    0          
     Persistence Time: 488 hr