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CAS Num: 019519-45-0

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

CHEM : 2-ISOPROPYL-4,5-DIMETHYLOXAZOLE

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) = 2.77

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

Boiling Pt (deg C): 172.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.63 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.37 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 183 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 367.1

log Kow used: 2.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 712.29 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: 6.835E-004 atm-m3/mole (6.926E+001 Pa-m3/mole)

VP: 1.37 mm Hg (source: MPBPVP)

WS: 367 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.77 (KowWin est)

Log Kaw used: -3.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.936

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) : 0.3720

Biowin6 (MITI Non-Linear Model): 0.3596

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1480

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): 167 Pa (1.25 mm Hg)

Log Koa (Koawin est ): 5.936

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

Mackay model : 1.8E-008

Octanol/air (Koa) model: 2.12E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.5E-007

Mackay model : 1.44E-006

Octanol/air (Koa) model: 1.69E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.6466 E-12 cm3/molecule-sec

Half-Life = 0.918 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.021 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.05E-006 (Junge-Pankow, Mackay avg)

1.69E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1006 L/kg (MCI method)

Log Koc: 3.003 (MCI method)

Koc : 253.3 L/kg (Kow method)

Log Koc: 2.404 (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 = 1.491 (BCF = 31.01 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6570 days (HL = 0.2203 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.556 (BCF = 35.96)

Log BAF Arnot-Gobas method (upper trophic) = 1.556 (BAF = 35.96)

log Kow used: 2.77 (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: 5.02 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.01 percent

Total to Air: 0.90 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.841 22 1000

Water 17.3 900 1000

Soil 80.9 1.8e+003 1000

Sediment 0.966 8.1e+003 0

Persistence Time: 1.03e+003 hr

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