This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 84028-19-3
SMILES : CCCCCCc1nc(c(o1)CC)C
CHEM : 5-ethyl-2-hexyl-4-methyl-1,3-oxazole
MOL FOR: C12 H21 N1 O1
MOL WT : 195.31
------------------------------ 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) = 4.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00734 (Modified Grain method)
VP (Pa, 25 deg C) : 0.979 (Modified Grain method)
Subcooled liquid VP: 0.0156 mm Hg (25 deg C, Mod-Grain method)
: 2.08 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.656
log Kow used: 4.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2405 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.18E-005 atm-m3/mole (5.25E+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: 5.159E-004 atm-m3/mole (5.228E+001 Pa-m3/mole)
VP: 0.00734 mm Hg (source: MPBPVP)
WS: 3.66 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.80 (KowWin est)
Log Kaw used: -2.674 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.474
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9270
Biowin2 (Non-Linear Model) : 0.9783
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8414 (weeks )
Biowin4 (Primary Survey Model) : 3.6294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2597
Biowin6 (MITI Non-Linear Model): 0.2145
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1522
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): 2.08 Pa (0.0156 mm Hg)
Log Koa (Koawin est ): 7.474
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E-006
Octanol/air (Koa) model: 7.31E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.21E-005
Mackay model : 0.000115
Octanol/air (Koa) model: 0.000585
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.0413 E-12 cm3/molecule-sec
Half-Life = 0.628 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.532 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.37E-005 (Junge-Pankow, Mackay avg)
0.000585 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.353E+004 L/kg (MCI method)
Log Koc: 4.131 (MCI method)
Koc : 1.464E+004 L/kg (Kow method)
Log Koc: 4.166 (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 = 2.836 (BCF = 685.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1666 days (HL = 0.6814 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.438 (BCF = 274)
Log BAF Arnot-Gobas method (upper trophic) = 2.438 (BAF = 274.4)
log Kow used: 4.80 (estimated)
Volatilization from Water:
Henry LC: 5.18E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 17.22 hours
Half-Life from Model Lake : 305.1 hours (12.71 days)
Removal In Wastewater Treatment:
Total removal: 70.72 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 69.40 percent
Total to Air: 0.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.36 15.1 1000
Water 20 360 1000
Soil 70.7 720 1000
Sediment 7.94 3.24e+003 0
Persistence Time: 489 hr