CAS Number: 130-15-4
SMILES : c1cc2C(=O)C=CC(=O)c2cc1
CHEM   : 1,4-Naphthalenedione
MOL FOR: C10 H6 O2 
MOL WT : 158.16
------------------------------ 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) =  1.66
    Log Kow (Exper. database match) =  1.71
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  301.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000169  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0225  (Modified Grain method)
    MP  (exp database):  128.5 deg C
    Subcooled liquid VP: 0.00183 mm Hg (25 deg C, Mod-Grain method)
                       : 0.244 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2417
       log Kow used: 1.71 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.95 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Quinones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.97E-009  atm-m3/mole  (1.99E-004 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:  1.455E-008 atm-m3/mole  (1.474E-003 Pa-m3/mole)
      VP:   0.000169 mm Hg (source: MPBPVP)
      WS:   2.42E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (exp database)
  Log Kaw used:  -7.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.804
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.4643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8047  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5223
   Biowin6 (MITI Non-Linear Model):   0.5410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4765
 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):  0.244 Pa (0.00183 mm Hg)
  Log Koa (Koawin est  ): 8.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-005 
       Octanol/air (Koa) model:  0.000156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000444 
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.0124 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0052 E-12 cm3/molecule-sec
      Half-Life =     3.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.710 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      0.000713 (Junge-Pankow, Mackay avg)
      0.0124 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  454.4  L/kg (MCI method)
      Log Koc:  2.657       (MCI method)
      Koc    :  589.9  L/kg (Kow method)
      Log Koc:  2.771       (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 = 0.210 (BCF = 1.622 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4442 days (HL = 0.3596 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.768 (BCF = 5.856)
   Log BAF Arnot-Gobas method (upper trophic) = 0.768 (BAF = 5.856)
       log Kow used: 1.71 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.738E+005  hours   (1.557E+004 days)
    Half-Life from Model Lake : 4.078E+006  hours   (1.699E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0342          54.2         1000       
   Water     16.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.307           3.24e+003    0          
     Persistence Time: 770 hr