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CAS Number: 67936-13-4
SMILES : N1=C(C)CSC1C(C)C
CHEM : 4-methyl-2-propan-2-yl-2,5-dihydro-1,3-thiazole
MOL FOR: C7 H13 N1 S1
MOL WT : 143.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 189.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.547 (Modified Grain method)
VP (Pa, 25 deg C) : 72.9 (Modified Grain method)
Subcooled liquid VP: 0.551 mm Hg (25 deg C, Mod-Grain method)
: 73.4 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 61.77
log Kow used: 3.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79.931 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.32E-002 atm-m3/mole (3.36E+003 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: 1.669E-003 atm-m3/mole (1.691E+002 Pa-m3/mole)
VP: 0.547 mm Hg (source: MPBPVP)
WS: 61.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.65 (KowWin est)
Log Kaw used: 0.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.517
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6793
Biowin2 (Non-Linear Model) : 0.7260
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8826 (weeks )
Biowin4 (Primary Survey Model) : 3.6411 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2687
Biowin6 (MITI Non-Linear Model): 0.1759
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3510
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): 73.5 Pa (0.551 mm Hg)
Log Koa (Koawin est ): 3.517
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.08E-008
Octanol/air (Koa) model: 8.07E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.47E-006
Mackay model : 3.27E-006
Octanol/air (Koa) model: 6.46E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.2349 E-12 cm3/molecule-sec
Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.773 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.37E-006 (Junge-Pankow, Mackay avg)
6.46E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 614.3 L/kg (MCI method)
Log Koc: 2.788 (MCI method)
Koc : 1470 L/kg (Kow method)
Log Koc: 3.167 (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 v3.01):
Log BCF from regression-based method = 2.076 (BCF = 119.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1292 days (HL = 0.7427 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.275 (BCF = 188.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.275 (BAF = 188.3)
log Kow used: 3.65 (estimated)
Volatilization from Water:
Henry LC: 0.0332 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.242 hours
Half-Life from Model Lake : 113.9 hours (4.746 days)
Removal In Wastewater Treatment:
Total removal: 93.32 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 9.79 percent
Total to Air: 83.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.4 11.5 1000
Water 57 360 1000
Soil 31.3 720 1000
Sediment 1.33 3.24e+003 0
Persistence Time: 108 hr