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CAS Number: 58735-64-1
SMILES : CC(C)(C=C)C12CC3C(=O)NC(=Cc4cncn4)C(=O)N3C1Nc5ccccc25
CHEM :
MOL FOR: C22 H23 N5 O2
MOL WT : 389.46
------------------------------ 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) = 1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 693.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 303.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.91E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.55E-014 (Modified Grain method)
Subcooled liquid VP: 2.45E-013 mm Hg (25 deg C, Mod-Grain method)
: 3.27E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 205.3
log Kow used: 1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2451.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Imidazoles
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-015 atm-m3/mole (2.06E-010 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: 4.768E-019 atm-m3/mole (4.831E-014 Pa-m3/mole)
VP: 1.91E-016 mm Hg (source: MPBPVP)
WS: 205 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (KowWin est)
Log Kaw used: -13.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.529
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3808
Biowin2 (Non-Linear Model) : 0.0764
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6709 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2814 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0962
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3129
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): 3.27E-011 Pa (2.45E-013 mm Hg)
Log Koa (Koawin est ): 14.529
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.18E+004
Octanol/air (Koa) model: 83
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 = 186.2357 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.689 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 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 : 6513 L/kg (MCI method)
Log Koc: 3.814 (MCI method)
Koc : 102.1 L/kg (Kow method)
Log Koc: 2.009 (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 = 0.624 (BCF = 4.209 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9235 days (HL = 0.01192 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.233 (BCF = 1.712)
Log BAF Arnot-Gobas method (upper trophic) = 0.233 (BAF = 1.712)
log Kow used: 1.45 (estimated)
Volatilization from Water:
Henry LC: 2.04E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.664E+011 hours (2.36E+010 days)
Half-Life from Model Lake : 6.179E+012 hours (2.574E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.00826 1.24 1000
Water 5.42 4.32e+003 1000
Soil 90.6 8.64e+003 1000
Sediment 3.93 3.89e+004 0
Persistence Time: 5.43e+003 hr