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CAS Number: 83418-54-6
SMILES : CC1N=C(SC1CC)C(C)CC
CHEM : 2-(butan-2-yl)-5-ethyl-4-methyl-4,5-dihydro-1,3-thiazole
MOL FOR: C10 H19 N1 S1
MOL WT : 185.33
------------------------------ 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) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0265 (Modified Grain method)
VP (Pa, 25 deg C) : 3.53 (Modified Grain method)
Subcooled liquid VP: 0.0411 mm Hg (25 deg C, Mod-Grain method)
: 5.49 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.383
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4781 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-004 atm-m3/mole (1.68E+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: 4.673E-003 atm-m3/mole (4.734E+002 Pa-m3/mole)
VP: 0.0265 mm Hg (source: MPBPVP)
WS: 1.38 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.36 (KowWin est)
Log Kaw used: -2.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6593
Biowin2 (Non-Linear Model) : 0.5932
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7896 (weeks )
Biowin4 (Primary Survey Model) : 3.5804 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2355
Biowin6 (MITI Non-Linear Model): 0.0956
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4828
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): 5.48 Pa (0.0411 mm Hg)
Log Koa (Koawin est ): 7.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.47E-007
Octanol/air (Koa) model: 8.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.98E-005
Mackay model : 4.38E-005
Octanol/air (Koa) model: 0.000662
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.7806 E-12 cm3/molecule-sec
Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.397 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.18E-005 (Junge-Pankow, Mackay avg)
0.000662 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3660 L/kg (MCI method)
Log Koc: 3.563 (MCI method)
Koc : 4.483E+004 L/kg (Kow method)
Log Koc: 4.652 (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 = 3.201 (BCF = 1588 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4966 days (HL = 3.137 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.067 (BCF = 1168)
Log BAF Arnot-Gobas method (upper trophic) = 3.112 (BAF = 1296)
log Kow used: 5.36 (estimated)
Volatilization from Water:
Henry LC: 0.000166 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.191 hours
Half-Life from Model Lake : 181.7 hours (7.57 days)
Removal In Wastewater Treatment:
Total removal: 86.43 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 85.04 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.27 10.8 1000
Water 19.2 360 1000
Soil 77.3 720 1000
Sediment 2.18 3.24e+003 0
Persistence Time: 443 hr