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CAS Number: 60-27-5
SMILES : O=C(NC(=N)N1C)C1
CHEM : 4H-Imidazol-4-one, 2-amino-1,5-dihydro-1-methyl-
MOL FOR: C4 H7 N3 O1
MOL WT : 113.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -1.21
Log Kow (Exper. database match) = -1.76
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.22E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000163 (Modified Grain method)
MP (exp database): 300 dec deg C
Subcooled liquid VP: 0.00143 mm Hg (25 deg C, Mod-Grain method)
: 0.191 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.656e+005
log Kow used: -1.76 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8.01e+004 mg/L (16 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-012 atm-m3/mole (2.45E-007 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: 1.097E-012 atm-m3/mole (1.111E-007 Pa-m3/mole)
VP: 1.22E-006 mm Hg (source: MPBPVP)
WS: 1.66E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.76 (exp database)
Log Kaw used: -10.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.245
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9038
Biowin2 (Non-Linear Model) : 0.9836
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8950 (weeks )
Biowin4 (Primary Survey Model) : 3.8900 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5224
Biowin6 (MITI Non-Linear Model): 0.5991
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0686
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.191 Pa (0.00143 mm Hg)
Log Koa (Koawin est ): 8.245
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-005
Octanol/air (Koa) model: 4.32E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000568
Mackay model : 0.00126
Octanol/air (Koa) model: 0.00344
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.9342 E-12 cm3/molecule-sec
Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.668 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000913 (Junge-Pankow, Mackay avg)
0.00344 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.458 L/kg (MCI method)
Log Koc: 0.649 (MCI method)
Koc : 0.7255 L/kg (Kow method)
Log Koc: -0.139 (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) = -2.6219 days (HL = 0.002388 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.76 (expkow database)
Volatilization from Water:
Henry LC: 2.42E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.573E+008 hours (1.072E+007 days)
Half-Life from Model Lake : 2.807E+009 hours (1.17E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 5.99e-005 3.34 1000
Water 34.3 360 1000
Soil 65.7 720 1000
Sediment 0.0692 3.24e+003 0
Persistence Time: 612 hr