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CAS Num: 053833-32-2

SMILES : o(c(c(n1)C)C)c1CCC

CHEM : Oxazole, 4,5-dimethyl-2-propyl-

MOL FOR: C8 H13 N1 O1

MOL WT : 139.20

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.84

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

Boiling Pt (deg C): 185.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.655 (Modified Grain method)

VP (Pa, 25 deg C) : 87.3 (Modified Grain method)

Subcooled liquid VP: 0.679 mm Hg (25 deg C, Mod-Grain method)

: 90.6 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 317.7

log Kow used: 2.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 425.02 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.67E-005 atm-m3/mole (1.69E+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: 3.776E-004 atm-m3/mole (3.826E+001 Pa-m3/mole)

VP: 0.655 mm Hg (source: MPBPVP)

WS: 318 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.84 (KowWin est)

Log Kaw used: -3.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.006

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8453

Biowin2 (Non-Linear Model) : 0.9407

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6670 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4413 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3751

Biowin6 (MITI Non-Linear Model): 0.3649

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0828

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 90.5 Pa (0.679 mm Hg)

Log Koa (Koawin est ): 6.006

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

Mackay model : 3.31E-008

Octanol/air (Koa) model: 2.49E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.2E-006

Mackay model : 2.65E-006

Octanol/air (Koa) model: 1.99E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.8369 E-12 cm3/molecule-sec

Half-Life = 0.904 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.843 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.92E-006 (Junge-Pankow, Mackay avg)

1.99E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1172 L/kg (MCI method)

Log Koc: 3.069 (MCI method)

Koc : 291.4 L/kg (Kow method)

Log Koc: 2.464 (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 = 1.540 (BCF = 34.67 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7289 days (HL = 0.1867 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.565 (BCF = 36.71)

Log BAF Arnot-Gobas method (upper trophic) = 1.565 (BAF = 36.71)

log Kow used: 2.84 (estimated)

Volatilization from Water:

Henry LC: 1.67E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 42.57 hours (1.774 days)

Half-Life from Model Lake : 563.3 hours (23.47 days)

Removal In Wastewater Treatment:

Total removal: 5.41 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.40 percent

Total to Air: 0.89 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.825 21.7 1000

Water 17.1 900 1000

Soil 80.9 1.8e+003 1000

Sediment 1.12 8.1e+003 0

Persistence Time: 1.04e+003 hr

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