CAS Number: 173740-48-2
SMILES : CC1=C(C(=O)NC1Cc2c(c(c(n2)C3C(C(=O)c4c3nc(c4C)Cc5c(c(c(n5)C(=O))C)CCO
         )C(=O)O)CCC(=O)O)C)C=C
CHEM   : 
MOL FOR: C34 H38 N4 O8 
MOL WT : 630.70
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  3.52
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  958.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-029  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.43E-027  (Modified Grain method)
    Subcooled liquid VP: 2.47E-025 mm Hg (25 deg C, Mod-Grain method)
                       : 3.29E-023 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.09877
       log Kow used: 3.52 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3669 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aldehydes (Mono)-acid
       Acrylamides-acid
       Pyrazoles/Pyrroles -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.33E-040  atm-m3/mole  (6.41E-035 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:  4.050E-028 atm-m3/mole  (4.103E-023 Pa-m3/mole)
      VP:   4.82E-029 mm Hg (source: MPBPVP)
      WS:   0.0988 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -37.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  41.107
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6904
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0414  (months      )
   Biowin4 (Primary Survey Model) :   3.6700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0496
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3479
 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):  3.29E-023 Pa (2.47E-025 mm Hg)
  Log Koa (Koawin est  ): 41.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E+016 
       Octanol/air (Koa) model:  3.14E+028 
   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 = 311.8276 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.697 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.163E+005  L/kg (MCI method)
      Log Koc:  5.065       (MCI method)
      Koc    :  42.86  L/kg (Kow method)
      Log Koc:  1.632       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2841 days (HL = 0.05199 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.327 (BCF = 21.24)
   Log BAF Arnot-Gobas method (upper trophic) = 1.327 (BAF = 21.24)
       log Kow used: 3.52 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.33E-040 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.323E+036  hours   (9.679E+034 days)
    Half-Life from Model Lake : 2.534E+037  hours   (1.056E+036 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       2.34e-014       0.407        1000       
   Water     4.22            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  33.4            1.3e+004     0          
     Persistence Time: 4.22e+003 hr