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CAS Number: 1119831-25-2
SMILES : Cc1c(c(on1)C)Cn2cc(cn2)N3C(=O)CN(C3(=O))Cc4cccc(c4)O
CHEM : 3-[1-[(3,5-dimethylisoxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyph
enyl)methyl]imidazolidine-2,4-dione
MOL FOR: C19 H19 N5 O4
MOL WT : 381.39
------------------------------ 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) = 0.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 602.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 260.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.28E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7E-012 (Modified Grain method)
Subcooled liquid VP: 4.82E-012 mm Hg (25 deg C, Mod-Grain method)
: 6.43E-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): 2379
log Kow used: 0.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2923 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 : 2.25E-018 atm-m3/mole (2.28E-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: 2.700E-018 atm-m3/mole (2.736E-013 Pa-m3/mole)
VP: 1.28E-014 mm Hg (source: MPBPVP)
WS: 2.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.94 (KowWin est)
Log Kaw used: -16.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7911
Biowin2 (Non-Linear Model) : 0.4148
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2630 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2001 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3177
Biowin6 (MITI Non-Linear Model): 0.0013
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5340
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): 6.43E-010 Pa (4.82E-012 mm Hg)
Log Koa (Koawin est ): 16.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.67E+003
Octanol/air (Koa) model: 2.32E+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 = 208.0135 E-12 cm3/molecule-sec
Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.617 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 : 8365 L/kg (MCI method)
Log Koc: 3.922 (MCI method)
Koc : 85.33 L/kg (Kow method)
Log Koc: 1.931 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1776 days (HL = 0.0006643 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.022 (BCF = 1.052)
Log BAF Arnot-Gobas method (upper trophic) = 0.022 (BAF = 1.052)
log Kow used: 0.94 (estimated)
Volatilization from Water:
Henry LC: 2.25E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.082E+014 hours (2.117E+013 days)
Half-Life from Model Lake : 5.544E+015 hours (2.31E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 5.2e-006 1.23 1000
Water 10.4 900 1000
Soil 84.5 1.8e+003 1000
Sediment 5.07 8.1e+003 0
Persistence Time: 1.94e+003 hr