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CAS Num: 013623-11-5

SMILES : n(c(c(s1)C)C)c1C

CHEM : Thiazole, 2,4,5-trimethyl-

MOL FOR: C6 H9 N1 S1

MOL WT : 127.21

------------------------------ 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) = 2.63

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

Boiling Pt (deg C): 189.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.593 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 79.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 530

log Kow used: 2.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1052.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.15E-006 atm-m3/mole (5.22E-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: 1.873E-004 atm-m3/mole (1.898E+001 Pa-m3/mole)

VP: 0.593 mm Hg (source: MPBPVP)

WS: 530 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.63 (KowWin est)

Log Kaw used: -3.677 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.307

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8510

Biowin2 (Non-Linear Model) : 0.9495

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4586 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4581

Biowin6 (MITI Non-Linear Model): 0.4440

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2792

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): 72 Pa (0.54 mm Hg)

Log Koa (Koawin est ): 6.307

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

Mackay model : 4.17E-008

Octanol/air (Koa) model: 4.98E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.5E-006

Mackay model : 3.33E-006

Octanol/air (Koa) model: 3.98E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.8080 E-12 cm3/molecule-sec

Half-Life = 5.916 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 70.991 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.42E-006 (Junge-Pankow, Mackay avg)

3.98E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 337.1 L/kg (MCI method)

Log Koc: 2.528 (MCI method)

Koc : 191.5 L/kg (Kow method)

Log Koc: 2.282 (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 = 1.406 (BCF = 25.44 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2215 days (HL = 0.06004 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.183 (BCF = 15.25)

Log BAF Arnot-Gobas method (upper trophic) = 1.183 (BAF = 15.25)

log Kow used: 2.63 (estimated)

Volatilization from Water:

Henry LC: 5.15E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 129.4 hours (5.391 days)

Half-Life from Model Lake : 1506 hours (62.75 days)

Removal In Wastewater Treatment:

Total removal: 3.80 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.41 percent

Total to Air: 0.28 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.12 142 1000

Water 19.5 900 1000

Soil 78.1 1.8e+003 1000

Sediment 0.367 8.1e+003 0

Persistence Time: 1.04e+003 hr

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