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CAS Number: 142880-36-2
SMILES : CC(C)CC(CC(=O)NO)C(=O)NC(Cc1cnc2ccccc21)C(=O)NC
CHEM :
MOL FOR: C20 H28 N4 O4
MOL WT : 388.47
------------------------------ 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) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 728.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 319.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.52E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 7.36E-019 (Modified Grain method)
Subcooled liquid VP: 1.14E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.52E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 675.5
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85093 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.72E-024 atm-m3/mole (5.80E-019 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: 4.177E-024 atm-m3/mole (4.232E-019 Pa-m3/mole)
VP: 5.52E-021 mm Hg (source: MPBPVP)
WS: 676 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (KowWin est)
Log Kaw used: -21.631 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0376
Biowin2 (Non-Linear Model) : 0.9693
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1574 (months )
Biowin4 (Primary Survey Model) : 3.6296 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2569
Biowin6 (MITI Non-Linear Model): 0.0029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5829
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): 1.52E-015 Pa (1.14E-017 mm Hg)
Log Koa (Koawin est ): 22.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E+009
Octanol/air (Koa) model: 7.43E+009
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 = 244.9505 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.524 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.197E+005 L/kg (MCI method)
Log Koc: 5.078 (MCI method)
Koc : 22.09 L/kg (Kow method)
Log Koc: 1.344 (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) = -2.6562 days (HL = 0.002207 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.010 (BCF = 1.024)
Log BAF Arnot-Gobas method (upper trophic) = 0.010 (BAF = 1.024)
log Kow used: 0.85 (estimated)
Volatilization from Water:
Henry LC: 5.72E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.017E+020 hours (8.406E+018 days)
Half-Life from Model Lake : 2.201E+021 hours (9.17E+019 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 3.69e-006 1.05 1000
Water 4.17 1.44e+003 1000
Soil 62 2.88e+003 1000
Sediment 33.8 1.3e+004 0
Persistence Time: 4.24e+003 hr