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CAS Number: 26131-91-9

SMILES : Cc1c(oc(n1)CC(C)C)C

CHEM : 4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole

MOL FOR: C9 H15 N1 O1

MOL WT : 153.23

------------------------------ 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) = 3.26

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

Boiling Pt (deg C): 193.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.436 (Modified Grain method)

VP (Pa, 25 deg C) : 58.2 (Modified Grain method)

Subcooled liquid VP: 0.457 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 121.6

log Kow used: 3.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 227.68 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.21E-005 atm-m3/mole (2.24E+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: 7.229E-004 atm-m3/mole (7.325E+001 Pa-m3/mole)

VP: 0.436 mm Hg (source: MPBPVP)

WS: 122 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.26 (KowWin est)

Log Kaw used: -3.044 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.304

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8386

Biowin2 (Non-Linear Model) : 0.9285

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6360 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4211 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2337

Biowin6 (MITI Non-Linear Model): 0.1871

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3542

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): 60.9 Pa (0.457 mm Hg)

Log Koa (Koawin est ): 6.304

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

Mackay model : 4.92E-008

Octanol/air (Koa) model: 4.94E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.78E-006

Mackay model : 3.94E-006

Octanol/air (Koa) model: 3.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.2416 E-12 cm3/molecule-sec

Half-Life = 0.808 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.693 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.86E-006 (Junge-Pankow, Mackay avg)

3.95E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1796 L/kg (MCI method)

Log Koc: 3.254 (MCI method)

Koc : 674.5 L/kg (Kow method)

Log Koc: 2.829 (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 = 1.816 (BCF = 65.39 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6069 days (HL = 0.2472 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.824 (BCF = 66.72)

Log BAF Arnot-Gobas method (upper trophic) = 1.824 (BAF = 66.72)

log Kow used: 3.26 (estimated)

Volatilization from Water:

Henry LC: 2.21E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 34.06 hours (1.419 days)

Half-Life from Model Lake : 475.3 hours (19.81 days)

Removal In Wastewater Treatment:

Total removal: 9.68 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.42 percent

Total to Air: 1.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.767 19.4 1000

Water 16.5 900 1000

Soil 81.1 1.8e+003 1000

Sediment 1.67 8.1e+003 0

Persistence Time: 1.05e+003 hr

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