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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