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CAS Number: 77311-07-0
SMILES : CC(=O)c1ncco1
CHEM : 1-(1,3-oxazol-2-yl)ethanone
MOL FOR: C5 H5 N1 O2
MOL WT : 111.10
------------------------------ 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) = -0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 163.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 287 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.157e+005
log Kow used: -0.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.5251e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-008 atm-m3/mole (1.30E-003 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: 1.457E-006 atm-m3/mole (1.476E-001 Pa-m3/mole)
VP: 2.15 mm Hg (source: MPBPVP)
WS: 2.16E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.35 (KowWin est)
Log Kaw used: -6.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.931
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7015
Biowin2 (Non-Linear Model) : 0.7267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9312 (weeks )
Biowin4 (Primary Survey Model) : 3.6652 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5162
Biowin6 (MITI Non-Linear Model): 0.6014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1738
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): 261 Pa (1.96 mm Hg)
Log Koa (Koawin est ): 5.931
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-008
Octanol/air (Koa) model: 2.09E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.15E-007
Mackay model : 9.18E-007
Octanol/air (Koa) model: 1.68E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3975 E-12 cm3/molecule-sec
Half-Life = 1.274 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.285 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.67E-007 (Junge-Pankow, Mackay avg)
1.68E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 28.45 L/kg (MCI method)
Log Koc: 1.454 (MCI method)
Koc : 8.455 L/kg (Kow method)
Log Koc: 0.927 (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) = -1.3325 days (HL = 0.0465 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.034 (BCF = 0.9239)
Log BAF Arnot-Gobas method (upper trophic) = -0.034 (BAF = 0.9239)
log Kow used: -0.35 (estimated)
Volatilization from Water:
Henry LC: 1.28E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.821E+004 hours (2009 days)
Half-Life from Model Lake : 5.261E+005 hours (2.192E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.228 30.6 1000
Water 25.5 360 1000
Soil 74.2 720 1000
Sediment 0.0768 3.24e+003 0
Persistence Time: 652 hr