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CAS Num: 002346-00-1

SMILES : N(=C(SC1)C)C1

CHEM : Thiazole, 4,5-dihydro-2-methyl-

MOL FOR: C4 H7 N1 S1

MOL WT : 101.17

------------------------------ 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): 144.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 674 (Mean VP of Antoine & Grain methods)

MP (exp database): -101 deg C

BP (exp database): 145 deg C

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

Water Solubility at 25 deg C (mg/L): 658.7

log Kow used: 2.63 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1738.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.03E-005 atm-m3/mole (3.07E+000 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: 1.021E-003 atm-m3/mole (1.034E+002 Pa-m3/mole)

VP: 5.05 mm Hg (source: MPBPVP)

WS: 659 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: -2.907 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.537

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6994

Biowin2 (Non-Linear Model) : 0.8281

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9756 (weeks )

Biowin4 (Primary Survey Model) : 3.7018 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4510

Biowin6 (MITI Non-Linear Model): 0.5244

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5165

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): 617 Pa (4.63 mm Hg)

Log Koa (Koawin est ): 5.537

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

Mackay model : 4.86E-009

Octanol/air (Koa) model: 8.45E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.76E-007

Mackay model : 3.89E-007

Octanol/air (Koa) model: 6.76E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.3374 E-12 cm3/molecule-sec

Half-Life = 1.283 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.395 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.82E-007 (Junge-Pankow, Mackay avg)

6.76E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 128.3 L/kg (MCI method)

Log Koc: 2.108 (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 = 1.402 (BCF = 25.24 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5506 days (HL = 0.2814 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.504 (BCF = 31.94)

Log BAF Arnot-Gobas method (upper trophic) = 1.504 (BAF = 31.94)

log Kow used: 2.63 (estimated)

Volatilization from Water:

Henry LC: 3.03E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 20.46 hours

Half-Life from Model Lake : 307.6 hours (12.82 days)

Removal In Wastewater Treatment:

Total removal: 5.09 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.38 percent

Total to Air: 1.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.66 30.8 1000

Water 26.1 360 1000

Soil 71.1 720 1000

Sediment 0.18 3.24e+003 0

Persistence Time: 433 hr

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