CAS Number: 1533-45-5
SMILES : n1c2ccccc2oc1c3ccc(C=Cc4ccc(c5oc6ccccc6n5)cc4)cc3
CHEM   : Benzoxazole, 2,2'-(1,2-ethenediyldi-4,1-phenylene)bis-
MOL FOR: C28 H18 N2 O2 
MOL WT : 414.47
------------------------------ 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) =  7.50
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  606.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.71E-011  (Modified Grain method)
    Subcooled liquid VP: 5.06E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 6.74E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7.559e-005
       log Kow used: 7.50 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00014147 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.19E-014  atm-m3/mole  (1.20E-009 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:  9.235E-010 atm-m3/mole  (9.357E-005 Pa-m3/mole)
      VP:   1.28E-013 mm Hg (source: MPBPVP)
      WS:   7.56E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -12.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.813
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.0533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3770
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8378
 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):  6.75E-009 Pa (5.06E-011 mm Hg)
  Log Koa (Koawin est  ): 19.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  445 
       Octanol/air (Koa) model:  1.6E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0396 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 101.6396 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.365 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.263 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.983E+008  L/kg (MCI method)
      Log Koc:  8.844       (MCI method)
      Koc    :  3.227E+006  L/kg (Kow method)
      Log Koc:  6.509       (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 = 3.877 (BCF = 7541 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 2.4783 days (HL = 300.8 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.664 (BCF = 4612)
   Log BAF Arnot-Gobas method (upper trophic) = 6.889 (BAF = 7.746e+006)
       log Kow used: 7.50 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+011  hours   (4.174E+009 days)
    Half-Life from Model Lake : 1.093E+012  hours   (4.553E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00116         1.21         1000       
   Water     1.5             900          1000       
   Soil      38.9            1.8e+003     1000       
   Sediment  59.6            8.1e+003     0          
     Persistence Time: 4.07e+003 hr