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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

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