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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

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