1,7-Diphenyl-1,7-heptanedione

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-007  (Modified Grain method)
    Subcooled liquid VP: 9.72E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.385
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-009  atm-m3/mole
   Group Method:   1.58E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.038E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -6.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.8481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4428
   Biowin6 (MITI Non-Linear Model):   0.3653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3357
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0013 Pa (9.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.0447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6520 E-12 cm3/molecule-sec
      Half-Life =     0.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3883
      Log Koc:  3.589 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.909 (BCF = 81.08)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.205E+005  hours   (2.585E+004 days)
    Half-Life from Model Lake : 6.769E+006  hours   (2.82E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.0116          16.4         1000       
   Water     10.2            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  7.29            8.1e+003     0          
     Persistence Time: 1.95e+003 hr