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CAS Num: 065894-83-9
SMILES : N(=C(C(S1)C)C)C1CC(C)C
CHEM : Thiazole, 2,5-dihydro-4,5-dimethyl-2-(2-methylpropyl)-
MOL FOR: C9 H17 N1 S1
MOL WT : 171.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 223.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.18 (Modified Grain method)
VP (Pa, 25 deg C) : 24.1 (Modified Grain method)
BP (exp database): 208 deg C
Subcooled liquid VP: 0.222 mm Hg (25 deg C, Mod-Grain method)
: 29.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.73
log Kow used: 4.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4026 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.84E-002 atm-m3/mole (5.92E+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: 5.249E-003 atm-m3/mole (5.318E+002 Pa-m3/mole)
VP: 0.18 mm Hg (source: MPBPVP)
WS: 7.73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.56 (KowWin est)
Log Kaw used: 0.378 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.182
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6660
Biowin2 (Non-Linear Model) : 0.6402
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8206 (weeks )
Biowin4 (Primary Survey Model) : 3.6006 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2278
Biowin6 (MITI Non-Linear Model): 0.0935
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4568
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): 29.6 Pa (0.222 mm Hg)
Log Koa (Koawin est ): 4.182
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-007
Octanol/air (Koa) model: 3.73E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-006
Mackay model : 8.11E-006
Octanol/air (Koa) model: 2.99E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.9922 E-12 cm3/molecule-sec
Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.280 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.88E-006 (Junge-Pankow, Mackay avg)
2.99E-007 (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 : 9062 L/kg (Kow method)
Log Koc: 3.957 (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 = 2.676 (BCF = 474.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2638 days (HL = 1.836 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.803 (BCF = 635.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.806 (BAF = 639.2)
log Kow used: 4.56 (estimated)
Volatilization from Water:
Henry LC: 0.0584 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.349 hours
Half-Life from Model Lake : 124.5 hours (5.186 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.99 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 37.10 percent
Total to Air: 59.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.72 8.56 1000
Water 48.9 360 1000
Soil 41.4 720 1000
Sediment 2.9 3.24e+003 0
Persistence Time: 126 hr