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CAS Number: 13679-83-9

SMILES : Cc1csc(n1)C(=O)CC

CHEM : 1-(4-methyl-1,3-thiazol-2-yl)propan-1-one

MOL FOR: C7 H9 N1 O1 S1

MOL WT : 155.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.71

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

Boiling Pt (deg C): 246.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 56.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0165 (Modified Grain method)

VP (Pa, 25 deg C) : 2.2 (Modified Grain method)

Subcooled liquid VP: 0.0324 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2483

log Kow used: 1.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12514 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.02E-008 atm-m3/mole (1.04E-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: 1.357E-006 atm-m3/mole (1.375E-001 Pa-m3/mole)

VP: 0.0165 mm Hg (source: MPBPVP)

WS: 2.48E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.71 (KowWin est)

Log Kaw used: -6.380 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.090

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7352

Biowin2 (Non-Linear Model) : 0.7168

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7588 (weeks )

Biowin4 (Primary Survey Model) : 3.5330 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4676

Biowin6 (MITI Non-Linear Model): 0.4389

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0766

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): 4.32 Pa (0.0324 mm Hg)

Log Koa (Koawin est ): 8.090

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

Mackay model : 6.94E-007

Octanol/air (Koa) model: 3.02E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.51E-005

Mackay model : 5.56E-005

Octanol/air (Koa) model: 0.00241

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.6986 E-12 cm3/molecule-sec

Half-Life = 2.276 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.317 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.03E-005 (Junge-Pankow, Mackay avg)

0.00241 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 87.07 L/kg (MCI method)

Log Koc: 1.940 (MCI method)

Koc : 116.6 L/kg (Kow method)

Log Koc: 2.067 (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 = 0.211 (BCF = 1.627 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4032 days (HL = 0.03952 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.569 (BCF = 3.707)

Log BAF Arnot-Gobas method (upper trophic) = 0.569 (BAF = 3.707)

log Kow used: 1.71 (estimated)

Volatilization from Water:

Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.151E+004 hours (2980 days)

Half-Life from Model Lake : 7.803E+005 hours (3.251E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.05 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.96 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.176 54.6 1000

Water 20.2 360 1000

Soil 79.5 720 1000

Sediment 0.108 3.24e+003 0

Persistence Time: 716 hr

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