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CAS Number: 23012-25-1
SMILES : Cc1c(oc(n1)C)C(=O)C
CHEM : 1-(2,4-dimethyl-1,3-oxazol-5-yl)ethanone
MOL FOR: C7 H9 N1 O2
MOL WT : 139.16
------------------------------ 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) = 0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 204.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.245 (Modified Grain method)
VP (Pa, 25 deg C) : 32.7 (Modified Grain method)
Subcooled liquid VP: 0.265 mm Hg (25 deg C, Mod-Grain method)
: 35.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.962e+004
log Kow used: 0.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50430 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-008 atm-m3/mole (1.58E-003 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: 2.286E-006 atm-m3/mole (2.317E-001 Pa-m3/mole)
VP: 0.245 mm Hg (source: MPBPVP)
WS: 1.96E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.74 (KowWin est)
Log Kaw used: -6.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.935
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7975
Biowin2 (Non-Linear Model) : 0.8499
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7195 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4877 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4992
Biowin6 (MITI Non-Linear Model): 0.4939
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3789
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): 35.3 Pa (0.265 mm Hg)
Log Koa (Koawin est ): 6.935
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.49E-008
Octanol/air (Koa) model: 2.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.07E-006
Mackay model : 6.79E-006
Octanol/air (Koa) model: 0.000169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.4740 E-12 cm3/molecule-sec
Half-Life = 1.129 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.548 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.93E-006 (Junge-Pankow, Mackay avg)
0.000169 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 74.73 L/kg (MCI method)
Log Koc: 1.873 (MCI method)
Koc : 33.89 L/kg (Kow method)
Log Koc: 1.530 (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) = -1.4190 days (HL = 0.03811 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.094 (BCF = 1.242)
Log BAF Arnot-Gobas method (upper trophic) = 0.094 (BAF = 1.242)
log Kow used: 0.74 (estimated)
Volatilization from Water:
Henry LC: 1.56E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.427E+004 hours (1845 days)
Half-Life from Model Lake : 4.831E+005 hours (2.013E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.121 27.1 1000
Water 19.7 900 1000
Soil 80.1 1.8e+003 1000
Sediment 0.108 8.1e+003 0
Persistence Time: 1.43e+003 hr