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CAS Number: 23012-11-5
SMILES : n1c(C)oc(C)c1
CHEM : 2,5-dimethyl-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) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 119.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.33E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 117.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9083
log Kow used: 1.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11789 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.57E-006 atm-m3/mole (8.68E-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: 2.462E-004 atm-m3/mole (2.495E+001 Pa-m3/mole)
VP: 17.5 mm Hg (source: MPBPVP)
WS: 9.08E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -3.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.765
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8107
Biowin2 (Non-Linear Model) : 0.9418
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8349 (weeks )
Biowin4 (Primary Survey Model) : 3.5706 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5144
Biowin6 (MITI Non-Linear Model): 0.6122
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0029
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): 2.17E+003 Pa (16.3 mm Hg)
Log Koa (Koawin est ): 4.765
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38E-009
Octanol/air (Koa) model: 1.43E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.99E-008
Mackay model : 1.1E-007
Octanol/air (Koa) model: 1.14E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.3940 E-12 cm3/molecule-sec
Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.367 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.01E-008 (Junge-Pankow, Mackay avg)
1.14E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 205.9 L/kg (MCI method)
Log Koc: 2.314 (MCI method)
Koc : 13.69 L/kg (Kow method)
Log Koc: 1.137 (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 = 0.531 (BCF = 3.395 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9356 days (HL = 0.116 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.419 (BCF = 2.624)
Log BAF Arnot-Gobas method (upper trophic) = 0.419 (BAF = 2.624)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 8.57E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 68.33 hours (2.847 days)
Half-Life from Model Lake : 828.1 hours (34.5 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.864 8.73 1000
Water 26 360 1000
Soil 72.8 720 1000
Sediment 0.254 3.24e+003 0
Persistence Time: 447 hr