CAS Number: 17471-49-7
SMILES : c(ccc1C(C2(=O))(C)C)cc1C(C2(=O))(C)C
CHEM   : 2,3-NAPHTHALENEDIONE, 1,4-DIHYDRO-1,1,4,4-TETRAMETHYL-
MOL FOR: C14 H16 O2 
MOL WT : 216.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  2.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  331.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00667  (Modified Grain method)
    Subcooled liquid VP: 0.000359 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0478 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  630.2
       log Kow used: 2.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.459 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.81E-008  atm-m3/mole  (1.84E-003 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.258E-008 atm-m3/mole  (2.288E-003 Pa-m3/mole)
      VP:   5E-005 mm Hg (source: MPBPVP)
      WS:   630 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -6.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.191
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2767
   Biowin2 (Non-Linear Model)     :   0.0291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2288  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2385
   Biowin6 (MITI Non-Linear Model):   0.0861
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5324
 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):  0.0479 Pa (0.000359 mm Hg)
  Log Koa (Koawin est  ): 8.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  3.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00226 
       Mackay model           :  0.00499 
       Octanol/air (Koa) model:  0.00304 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2751 E-12 cm3/molecule-sec
      Half-Life =     1.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00362 (Junge-Pankow, Mackay avg)
      0.00304 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  15.56  L/kg (MCI method)
      Log Koc:  1.192       (MCI method)
      Koc    :  40.36  L/kg (Kow method)
      Log Koc:  1.606       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.024 (BCF = 10.58 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0595 days (HL = 1.147 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.55)
   Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.55)
       log Kow used: 2.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.757E+004  hours   (1982 days)
    Half-Life from Model Lake : 5.191E+005  hours   (2.163E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.184           35.3         1000       
   Water     32.3            900          1000       
   Soil      67.5            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.13e+003 hr