PGMEA

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.52
    Log Kow (Exper. database match) =  0.56
       Exper. Ref:  Daniels, SL et al. (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -50.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  145-146 deg C
    VP  (exp database):  3.92E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.997e+004
       log Kow used: 0.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.98e+005 mg/L (25 deg C)
        Exper. Ref:  DANIELS,SL ET AL (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5535e+005 mg/L
    Wat Sol (Exper. database match) =  198000.00
       Exper. Ref:  DANIELS,SL ET AL (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-006  atm-m3/mole
   Group Method:   5.87E-007  atm-m3/mole
   Exper Database: 3.44E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.930E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (exp database)
  Log Kaw used:  -3.852  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5114
   Biowin2 (Non-Linear Model)     :   0.8560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0387  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6641
   Biowin6 (MITI Non-Linear Model):   0.8080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3721
 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):  523 Pa (3.92 mm Hg)
  Log Koa (Koawin est  ): 4.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-009 
       Octanol/air (Koa) model:  6.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.07E-007 
       Mackay model           :  4.59E-007 
       Octanol/air (Koa) model:  5.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8648 E-12 cm3/molecule-sec
      Half-Life =     0.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.838
      Log Koc:  0.264 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (expkow database)

 Volatilization from Water:
    Henry LC:  3.44E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      196.8  hours   (8.201 days)
    Half-Life from Model Lake :       2244  hours   (93.49 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            21.6         1000       
   Water     45.9            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 347 hr