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CAS Number: 26131-91-9
SMILES : Cc1c(oc(n1)CC(C)C)C
CHEM : 4,5-dimethyl-2-(2-methylpropyl)-1,3-oxazole
MOL FOR: C9 H15 N1 O1
MOL WT : 153.23
------------------------------ 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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 193.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.436 (Modified Grain method)
VP (Pa, 25 deg C) : 58.2 (Modified Grain method)
Subcooled liquid VP: 0.457 mm Hg (25 deg C, Mod-Grain method)
: 61 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 121.6
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 227.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.21E-005 atm-m3/mole (2.24E+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: 7.229E-004 atm-m3/mole (7.325E+001 Pa-m3/mole)
VP: 0.436 mm Hg (source: MPBPVP)
WS: 122 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -3.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.304
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8386
Biowin2 (Non-Linear Model) : 0.9285
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6360 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4211 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2337
Biowin6 (MITI Non-Linear Model): 0.1871
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3542
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): 60.9 Pa (0.457 mm Hg)
Log Koa (Koawin est ): 6.304
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.92E-008
Octanol/air (Koa) model: 4.94E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.78E-006
Mackay model : 3.94E-006
Octanol/air (Koa) model: 3.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2416 E-12 cm3/molecule-sec
Half-Life = 0.808 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.693 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.86E-006 (Junge-Pankow, Mackay avg)
3.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1796 L/kg (MCI method)
Log Koc: 3.254 (MCI method)
Koc : 674.5 L/kg (Kow method)
Log Koc: 2.829 (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 = 1.816 (BCF = 65.39 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6069 days (HL = 0.2472 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.824 (BCF = 66.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.824 (BAF = 66.72)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 2.21E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 34.06 hours (1.419 days)
Half-Life from Model Lake : 475.3 hours (19.81 days)
Removal In Wastewater Treatment:
Total removal: 9.68 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.42 percent
Total to Air: 1.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.767 19.4 1000
Water 16.5 900 1000
Soil 81.1 1.8e+003 1000
Sediment 1.67 8.1e+003 0
Persistence Time: 1.05e+003 hr