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CAS Number: 288-42-6

SMILES : c1cocn1

CHEM : Oxazole

MOL FOR: C3 H3 N1 O1

MOL WT : 69.06

------------------------------ 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) = 0.21

Log Kow (Exper. database match) = 0.12

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 71.15 (Adapted Stein & Brown method)

Melting Pt (deg C): -53.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 134 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.79E+004 (Mean VP of Antoine & Grain methods)

BP (exp database): 69.5 deg C

VP (exp database): 1.32E+02 mm Hg (1.76E+004 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.071e+005

log Kow used: 0.12 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 94220 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.04E-006 atm-m3/mole (7.13E-001 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: 1.137E-004 atm-m3/mole (1.152E+001 Pa-m3/mole)

VP: 134 mm Hg (source: MPBPVP)

WS: 1.07E+005 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.12 (exp database)

Log Kaw used: -3.541 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.661

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7147

Biowin2 (Non-Linear Model) : 0.8837

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0465 (weeks )

Biowin4 (Primary Survey Model) : 3.7481 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5313

Biowin6 (MITI Non-Linear Model): 0.7094

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5498

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): 1.76E+004 Pa (132 mm Hg)

Log Koa (Koawin est ): 3.661

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.7E-010

Octanol/air (Koa) model: 1.12E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.16E-009

Mackay model : 1.36E-008

Octanol/air (Koa) model: 9E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.1000 E-12 cm3/molecule-sec

Half-Life = 1.175 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.105 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.9E-009 (Junge-Pankow, Mackay avg)

9E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 79.99 L/kg (MCI method)

Log Koc: 1.903 (MCI method)

Koc : 1.27 L/kg (Kow method)

Log Koc: 0.104 (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) = -0.8782 days (HL = 0.1324 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.005 (BCF = 1.011)

Log BAF Arnot-Gobas method (upper trophic) = 0.005 (BAF = 1.011)

log Kow used: 0.12 (expkow database)

Volatilization from Water:

Henry LC: 7.04E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 69.96 hours (2.915 days)

Half-Life from Model Lake : 832.9 hours (34.7 days)

Removal In Wastewater Treatment:

Total removal: 2.24 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.27 28.2 1000

Water 28.4 360 1000

Soil 69.2 720 1000

Sediment 0.144 3.24e+003 0

Persistence Time: 438 hr

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