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CAS Number: 32999-02-3
SMILES : CCc1cnco1
CHEM : 5-ethyl-1,3-oxazole
MOL FOR: C5 H7 N1 O1
MOL WT : 97.12
------------------------------ 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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 119.51 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 16 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.13E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.014e+004
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11477 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-005 atm-m3/mole (1.04E+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: 2.016E-004 atm-m3/mole (2.043E+001 Pa-m3/mole)
VP: 16 mm Hg (source: MPBPVP)
WS: 1.01E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -3.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.626
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7560
Biowin2 (Non-Linear Model) : 0.9009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9097 (weeks )
Biowin4 (Primary Survey Model) : 3.6391 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3844
Biowin6 (MITI Non-Linear Model): 0.4643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4439
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): 1.99E+003 Pa (14.9 mm Hg)
Log Koa (Koawin est ): 4.626
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E-009
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.45E-008
Mackay model : 1.21E-007
Octanol/air (Koa) model: 8.3E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.7134 E-12 cm3/molecule-sec
Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.413 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.77E-008 (Junge-Pankow, Mackay avg)
8.3E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 244.8 L/kg (MCI method)
Log Koc: 2.389 (MCI method)
Koc : 12.15 L/kg (Kow method)
Log Koc: 1.084 (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 = 0.494 (BCF = 3.117 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7816 days (HL = 0.1653 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.401 (BCF = 2.519)
Log BAF Arnot-Gobas method (upper trophic) = 0.401 (BAF = 2.519)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 1.03E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 57.02 hours (2.376 days)
Half-Life from Model Lake : 704.7 hours (29.36 days)
Removal In Wastewater Treatment:
Total removal: 2.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 0.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.04 10.8 1000
Water 25.6 360 1000
Soil 73.1 720 1000
Sediment 0.285 3.24e+003 0
Persistence Time: 450 hr