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CAS Number: 288-42-6
SMILES : c1cocn1
CHEM : Oxazole
MOL FOR: C3 H3 N1 O1
MOL WT : 69.06
------------------------------ 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) = 0.21
Log Kow (Exper. database match) = 0.12
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 71.15 (Adapted Stein & Brown method)
Melting Pt (deg C): -53.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 134 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.79E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 69.5 deg C
VP (exp database): 1.32E+02 mm Hg (1.76E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.071e+005
log Kow used: 0.12 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94220 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.04E-006 atm-m3/mole (7.13E-001 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: 1.137E-004 atm-m3/mole (1.152E+001 Pa-m3/mole)
VP: 134 mm Hg (source: MPBPVP)
WS: 1.07E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.12 (exp database)
Log Kaw used: -3.541 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.661
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7147
Biowin2 (Non-Linear Model) : 0.8837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0465 (weeks )
Biowin4 (Primary Survey Model) : 3.7481 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5313
Biowin6 (MITI Non-Linear Model): 0.7094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5498
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.76E+004 Pa (132 mm Hg)
Log Koa (Koawin est ): 3.661
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-010
Octanol/air (Koa) model: 1.12E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-009
Mackay model : 1.36E-008
Octanol/air (Koa) model: 9E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.1000 E-12 cm3/molecule-sec
Half-Life = 1.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.105 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.9E-009 (Junge-Pankow, Mackay avg)
9E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.99 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 1.27 L/kg (Kow method)
Log Koc: 0.104 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8782 days (HL = 0.1324 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.005 (BCF = 1.011)
Log BAF Arnot-Gobas method (upper trophic) = 0.005 (BAF = 1.011)
log Kow used: 0.12 (expkow database)
Volatilization from Water:
Henry LC: 7.04E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 69.96 hours (2.915 days)
Half-Life from Model Lake : 832.9 hours (34.7 days)
Removal In Wastewater Treatment:
Total removal: 2.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.27 28.2 1000
Water 28.4 360 1000
Soil 69.2 720 1000
Sediment 0.144 3.24e+003 0
Persistence Time: 438 hr