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CAS Number: 32272-52-9

SMILES : s(cc1C(C)C)c(n1)C

CHEM : THIAZOLE, 2-METHYL-4-(1-METHYLETHYL)-

MOL FOR: C7 H11 N1 S1

MOL WT : 141.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 3.00

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 197.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.364 (Modified Grain method)

VP (Pa, 25 deg C) : 48.6 (Modified Grain method)

Subcooled liquid VP: 0.364 mm Hg (25 deg C, Mod-Grain method)

: 48.6 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 228.5

log Kow used: 3.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 553.67 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.22E-006 atm-m3/mole (8.33E-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: 2.960E-004 atm-m3/mole (2.999E+001 Pa-m3/mole)

VP: 0.364 mm Hg (source: MPBPVP)

WS: 229 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.00 (KowWin est)

Log Kaw used: -3.474 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.474

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7896

Biowin2 (Non-Linear Model) : 0.8964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7374 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5069 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3327

Biowin6 (MITI Non-Linear Model): 0.3051

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1284

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): 48.5 Pa (0.364 mm Hg)

Log Koa (Koawin est ): 6.474

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.18E-008

Octanol/air (Koa) model: 7.31E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.23E-006

Mackay model : 4.95E-006

Octanol/air (Koa) model: 5.85E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.4822 E-12 cm3/molecule-sec

Half-Life = 1.650 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.801 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.59E-006 (Junge-Pankow, Mackay avg)

5.85E-005 (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 : 401.1 L/kg (Kow method)

Log Koc: 2.603 (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 = 1.644 (BCF = 44.05 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8565 days (HL = 0.1392 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.564 (BCF = 36.67)

Log BAF Arnot-Gobas method (upper trophic) = 1.564 (BAF = 36.67)

log Kow used: 3.00 (estimated)

Volatilization from Water:

Henry LC: 8.22E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 85.86 hours (3.577 days)

Half-Life from Model Lake : 1036 hours (43.18 days)

Removal In Wastewater Treatment:

Total removal: 6.12 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.55 percent

Total to Air: 0.44 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.2 39.6 1000

Water 18.4 900 1000

Soil 79.8 1.8e+003 1000

Sediment 0.623 8.1e+003 0

Persistence Time: 1.04e+003 hr

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