CAS Number: 131860-33-8
SMILES : C(#N)c1ccccc1Oc2ncnc(Oc3ccccc3C(C(=O)OC)=COC)c2
CHEM   : ICA5504
MOL FOR: C22 H17 N3 O5 
MOL WT : 403.40
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  1.58
    Log Kow (Exper. database match) =  2.50
       Exper. Ref:  TOMLIN,C (1997)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  533.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.59E-008  (Modified Grain method)
    MP  (exp database):  116 deg C
    VP  (exp database):  8.25E-13 mm Hg (1.10E-010 Pa) at 25 deg C
    Subcooled liquid VP: 6.55E-012 mm Hg (25 deg C, exp database VP )
                       : 8.74E-010 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  11.61
       log Kow used: 2.50 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.623 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.01E-014  atm-m3/mole  (8.11E-009 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 7.30E-14  atm-m3/mole  (7.40E-009 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.263E-011 atm-m3/mole  (2.293E-006 Pa-m3/mole)
      VP:   4.95E-010 mm Hg (source: MPBPVP)
      WS:   11.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (exp database)
  Log Kaw used:  -11.525  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  14.025
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9531
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2406  (months      )
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4085
   Biowin6 (MITI Non-Linear Model):   0.0671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0803
 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):  8.73E-010 Pa (6.55E-012 mm Hg)
  Log Koa (Koawin est  ): 14.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.44E+003 
       Octanol/air (Koa) model:  26 
   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 =  47.1909 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.720 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  2812  L/kg (MCI method)
      Log Koc:  3.449       (MCI method)
      Koc    :  1133  L/kg (Kow method)
      Log Koc:  3.054       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.317 (BCF = 20.73 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1741 days (HL = 0.6697 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.479 (BCF = 30.14)
   Log BAF Arnot-Gobas method (upper trophic) = 1.479 (BAF = 30.14)
       log Kow used: 2.50 (expkow database)
 
 Volatilization from Water:
    Henry LC:  7.3E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.611E+010  hours   (6.712E+008 days)
    Half-Life from Model Lake : 1.757E+011  hours   (7.322E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       6.48e-006       1.77         1000       
   Water     8.7             1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.74            1.3e+004     0          
     Persistence Time: 2.89e+003 hr