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CAS Number: 273-53-0
SMILES : o(c(c(n1)ccc2)c2)c1
CHEM : Benzoxazole
MOL FOR: C7 H5 N1 O1
MOL WT : 119.12
------------------------------ 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) = 1.72
Log Kow (Exper. database match) = 1.59
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.687 (Modified Grain method)
VP (Pa, 25 deg C) : 91.6 (Modified Grain method)
MP (exp database): 31 deg C
BP (exp database): 182.5 deg C
Subcooled liquid VP: 0.777 mm Hg (25 deg C, Mod-Grain method)
: 104 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4435
log Kow used: 1.59 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 8340 mg/L (20 deg C)
Exper. Ref: PEARLMAN,RS ET AL. (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2879.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.87E-007 atm-m3/mole (6.96E-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: 2.428E-005 atm-m3/mole (2.460E+000 Pa-m3/mole)
VP: 0.687 mm Hg (source: MPBPVP)
WS: 4.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (exp database)
Log Kaw used: -4.551 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6908
Biowin2 (Non-Linear Model) : 0.7887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9359 (weeks )
Biowin4 (Primary Survey Model) : 3.6759 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3988
Biowin6 (MITI Non-Linear Model): 0.4225
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3589
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): 104 Pa (0.777 mm Hg)
Log Koa (Koawin est ): 6.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.9E-008
Octanol/air (Koa) model: 3.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.05E-006
Mackay model : 2.32E-006
Octanol/air (Koa) model: 2.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0000 E-12 cm3/molecule-sec
Half-Life = 1.188 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.261 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.68E-006 (Junge-Pankow, Mackay avg)
2.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 847.4 L/kg (MCI method)
Log Koc: 2.928 (MCI method)
Koc : 23.96 L/kg (Kow method)
Log Koc: 1.380 (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 = 0.716 (BCF = 5.201 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5998 days (HL = 0.2513 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.658 (BCF = 4.549)
Log BAF Arnot-Gobas method (upper trophic) = 0.658 (BAF = 4.549)
log Kow used: 1.59 (expkow database)
Volatilization from Water:
Henry LC: 6.87E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 931.3 hours (38.8 days)
Half-Life from Model Lake : 1.025E+004 hours (427.1 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 1.73 28.5 1000
Water 23.4 360 1000
Soil 74.2 720 1000
Sediment 0.717 3.24e+003 0
Persistence Time: 502 hr