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CAS Num: 003581-91-7

SMILES : s(cn1)c(C)c1C

CHEM : THIAZOLE, 4,5-DIMETHYL-

MOL FOR: C5 H7 N1 S1

MOL WT : 113.18

------------------------------ 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) = 2.09

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

Boiling Pt (deg C): 169.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.693 (Modified Grain method)

VP (Pa, 25 deg C) : 92.4 (Modified Grain method)

MP (exp database): 83.5 deg C

BP (exp database): 158 deg C

Subcooled liquid VP: 2.52 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1750

log Kow used: 2.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3139.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.67E-006 atm-m3/mole (4.73E-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: 5.897E-005 atm-m3/mole (5.975E+000 Pa-m3/mole)

VP: 0.693 mm Hg (source: MPBPVP)

WS: 1.75E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.09 (KowWin est)

Log Kaw used: -3.719 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.809

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8030

Biowin2 (Non-Linear Model) : 0.9280

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7994 (weeks )

Biowin4 (Primary Survey Model) : 3.5474 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4666

Biowin6 (MITI Non-Linear Model): 0.4982

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0029

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): 336 Pa (2.52 mm Hg)

Log Koa (Koawin est ): 5.809

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

Mackay model : 8.93E-009

Octanol/air (Koa) model: 1.58E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.22E-007

Mackay model : 7.14E-007

Octanol/air (Koa) model: 1.26E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.3758 E-12 cm3/molecule-sec

Half-Life = 4.502 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 54.024 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.18E-007 (Junge-Pankow, Mackay avg)

1.26E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 210.1 L/kg (MCI method)

Log Koc: 2.322 (MCI method)

Koc : 65.09 L/kg (Kow method)

Log Koc: 1.814 (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 = 1.044 (BCF = 11.08 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1783 days (HL = 0.06633 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.904 (BCF = 8.013)

Log BAF Arnot-Gobas method (upper trophic) = 0.904 (BAF = 8.013)

log Kow used: 2.09 (estimated)

Volatilization from Water:

Henry LC: 4.67E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 134.5 hours (5.603 days)

Half-Life from Model Lake : 1556 hours (64.84 days)

Removal In Wastewater Treatment:

Total removal: 2.59 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.24 percent

Total to Air: 0.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.1 108 1000

Water 25.3 360 1000

Soil 70.3 720 1000

Sediment 0.25 3.24e+003 0

Persistence Time: 478 hr

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