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CAS Num: 000095-21-6

SMILES : Cc1nc2ccccc2o1

CHEM : Benzoxazole, 2-methyl-

MOL FOR: C8 H7 N1 O1

MOL WT : 133.15

------------------------------ 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) = 2.27

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

Boiling Pt (deg C): 226.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.352 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 46.9 (Mean VP of Antoine & Grain methods)

MP (exp database): 9.5 deg C

BP (exp database): 200.5 deg C

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

Water Solubility at 25 deg C (mg/L): 1038

log Kow used: 2.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 959.94 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.58E-007 atm-m3/mole (7.68E-002 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: 5.941E-005 atm-m3/mole (6.020E+000 Pa-m3/mole)

VP: 0.352 mm Hg (source: MPBPVP)

WS: 1.04E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.27 (KowWin est)

Log Kaw used: -4.509 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.779

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7388

Biowin2 (Non-Linear Model) : 0.8449

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8301 (weeks )

Biowin4 (Primary Survey Model) : 3.5871 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3904

Biowin6 (MITI Non-Linear Model): 0.3704

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0826

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): 42.9 Pa (0.322 mm Hg)

Log Koa (Koawin est ): 6.779

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

Mackay model : 6.99E-008

Octanol/air (Koa) model: 1.48E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.52E-006

Mackay model : 5.59E-006

Octanol/air (Koa) model: 0.000118

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.6314 E-12 cm3/molecule-sec

Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.431 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.06E-006 (Junge-Pankow, Mackay avg)

0.000118 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1360 L/kg (MCI method)

Log Koc: 3.133 (MCI method)

Koc : 93.27 L/kg (Kow method)

Log Koc: 1.970 (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 = 1.162 (BCF = 14.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6036 days (HL = 0.2491 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.210 (BCF = 16.23)

Log BAF Arnot-Gobas method (upper trophic) = 1.210 (BAF = 16.23)

log Kow used: 2.27 (estimated)

Volatilization from Water:

Henry LC: 7.58E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 892.5 hours (37.19 days)

Half-Life from Model Lake : 9833 hours (409.7 days)

Removal In Wastewater Treatment:

Total removal: 2.63 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.49 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.892 10.9 1000

Water 23.9 360 1000

Soil 74.1 720 1000

Sediment 1.11 3.24e+003 0

Persistence Time: 482 hr

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