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CAS Number: 1217341-48-4
SMILES : Cc1c(c(on1)C)Cn2cc(cn2)N3C(=O)C(N(C3(=O))Cc4cccc(c4)O)(C)C
CHEM : 3-[1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyph
enyl)methyl]-5,5-dimethyl-imidazolidine-2,4-dione
MOL FOR: C21 H23 N5 O4
MOL WT : 409.45
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 616.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 267.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.34E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 5.78E-013 (Modified Grain method)
Subcooled liquid VP: 1.97E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.62E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 287.8
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.87212 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Phenols
Substituted Ureas
Amides
Phenol Amines
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.97E-018 atm-m3/mole (4.03E-013 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: 8.124E-018 atm-m3/mole (8.232E-013 Pa-m3/mole)
VP: 4.34E-015 mm Hg (source: MPBPVP)
WS: 288 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -15.790 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.600
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5938
Biowin2 (Non-Linear Model) : 0.0783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9889 (months )
Biowin4 (Primary Survey Model) : 3.0062 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3525
Biowin6 (MITI Non-Linear Model): 0.0007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9074
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): 2.63E-010 Pa (1.97E-012 mm Hg)
Log Koa (Koawin est ): 17.600
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E+004
Octanol/air (Koa) model: 9.77E+004
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 = 207.2362 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.619 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.085E+004 L/kg (MCI method)
Log Koc: 4.319 (MCI method)
Koc : 258.4 L/kg (Kow method)
Log Koc: 2.412 (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 v3.00):
Log BCF from regression-based method = 0.863 (BCF = 7.298 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.8863 days (HL = 0.001299 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.277 (BCF = 1.894)
Log BAF Arnot-Gobas method (upper trophic) = 0.277 (BAF = 1.894)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 3.97E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.984E+014 hours (1.243E+013 days)
Half-Life from Model Lake : 3.255E+015 hours (1.356E+014 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 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 1.41e-005 1.24 1000
Water 7.15 1.44e+003 1000
Soil 81.5 2.88e+003 1000
Sediment 11.4 1.3e+004 0
Persistence Time: 3.22e+003 hr