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CAS Number: 7064-40-6

SMILES : n1cc(C)c(C)o1

CHEM : 4,5-dimethyl-1,2-oxazole

MOL FOR: C5 H7 N1 O1

MOL WT : 97.12

------------------------------ 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) = 1.31

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

Boiling Pt (deg C): 119.50 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 16 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.13E+003 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 9083

log Kow used: 1.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11789 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.91E-005 atm-m3/mole (7.00E+000 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: 2.251E-004 atm-m3/mole (2.281E+001 Pa-m3/mole)

VP: 16 mm Hg (source: MPBPVP)

WS: 9.08E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.31 (KowWin est)

Log Kaw used: -2.549 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.859

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8107

Biowin2 (Non-Linear Model) : 0.9418

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8349 (weeks )

Biowin4 (Primary Survey Model) : 3.5706 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5144

Biowin6 (MITI Non-Linear Model): 0.6122

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0029

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): 1.99E+003 Pa (14.9 mm Hg)

Log Koa (Koawin est ): 3.859

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

Mackay model : 1.51E-009

Octanol/air (Koa) model: 1.77E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.45E-008

Mackay model : 1.21E-007

Octanol/air (Koa) model: 1.42E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.3940 E-12 cm3/molecule-sec

Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.367 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.77E-008 (Junge-Pankow, Mackay avg)

1.42E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 210.1 L/kg (MCI method)

Log Koc: 2.322 (MCI method)

Koc : 13.69 L/kg (Kow method)

Log Koc: 1.137 (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 = 0.531 (BCF = 3.395 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9356 days (HL = 0.116 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.419 (BCF = 2.624)

Log BAF Arnot-Gobas method (upper trophic) = 0.419 (BAF = 2.624)

log Kow used: 1.31 (estimated)

Volatilization from Water:

Henry LC: 6.91E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.356 hours

Half-Life from Model Lake : 184.7 hours (7.696 days)

Removal In Wastewater Treatment:

Total removal: 5.38 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 3.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.09 8.73 1000

Water 24.1 360 1000

Soil 74.6 720 1000

Sediment 0.238 3.24e+003 0

Persistence Time: 417 hr

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