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CAS Number: 84027-87-2
SMILES : CCCCc1coc(n1)C
CHEM : 4-butyl-2-methyl-1,3-oxazole
MOL FOR: C8 H13 N1 O1
MOL WT : 139.20
------------------------------ 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) = 2.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 185.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.747 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 99.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 354.8
log Kow used: 2.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 413.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-005 atm-m3/mole (2.03E+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: 3.856E-004 atm-m3/mole (3.907E+001 Pa-m3/mole)
VP: 0.747 mm Hg (source: MPBPVP)
WS: 355 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.78 (KowWin est)
Log Kaw used: -3.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.867
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8990
Biowin2 (Non-Linear Model) : 0.9825
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0402 (weeks )
Biowin4 (Primary Survey Model) : 3.7789 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3913
Biowin6 (MITI Non-Linear Model): 0.4227
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0982
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): 90.5 Pa (0.679 mm Hg)
Log Koa (Koawin est ): 5.867
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.31E-008
Octanol/air (Koa) model: 1.81E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-006
Mackay model : 2.65E-006
Octanol/air (Koa) model: 1.45E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.7332 E-12 cm3/molecule-sec
Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.045 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.92E-006 (Junge-Pankow, Mackay avg)
1.45E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1304 L/kg (MCI method)
Log Koc: 3.115 (MCI method)
Koc : 258.4 L/kg (Kow method)
Log Koc: 2.412 (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 = 1.503 (BCF = 31.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5124 days (HL = 0.3073 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.623 (BCF = 42.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.623 (BAF = 42.02)
log Kow used: 2.78 (estimated)
Volatilization from Water:
Henry LC: 2E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 35.74 hours (1.489 days)
Half-Life from Model Lake : 488.8 hours (20.37 days)
Removal In Wastewater Treatment:
Total removal: 5.24 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.06 percent
Total to Air: 1.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.803 8.09 1000
Water 23.5 360 1000
Soil 74.6 720 1000
Sediment 1.05 3.24e+003 0
Persistence Time: 459 hr