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CAS Num: 000656-53-1

SMILES : O=C(OCCc(scn1)c1C)C

CHEM : 5-Thiazoleethanol, 4-methyl-, acetate (ester)

MOL FOR: C8 H11 N1 O2 S1

MOL WT : 185.24

------------------------------ 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) = 2.12

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

Boiling Pt (deg C): 268.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00411 (Modified Grain method)

VP (Pa, 25 deg C) : 0.549 (Modified Grain method)

Subcooled liquid VP: 0.0103 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 804.1

log Kow used: 2.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1631.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.47E-008 atm-m3/mole (1.49E-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: 1.246E-006 atm-m3/mole (1.262E-001 Pa-m3/mole)

VP: 0.00411 mm Hg (source: MPBPVP)

WS: 804 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.12 (KowWin est)

Log Kaw used: -6.221 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.341

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9429

Biowin2 (Non-Linear Model) : 0.9964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7803 (weeks )

Biowin4 (Primary Survey Model) : 3.6724 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5486

Biowin6 (MITI Non-Linear Model): 0.5929

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3654

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.37 Pa (0.0103 mm Hg)

Log Koa (Koawin est ): 8.341

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

Mackay model : 2.18E-006

Octanol/air (Koa) model: 5.38E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.89E-005

Mackay model : 0.000175

Octanol/air (Koa) model: 0.00429

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.2560 E-12 cm3/molecule-sec

Half-Life = 2.035 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.420 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000127 (Junge-Pankow, Mackay avg)

0.00429 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 187.7 L/kg (MCI method)

Log Koc: 2.273 (MCI method)

Koc : 107.7 L/kg (Kow method)

Log Koc: 2.032 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.490E-001 L/mol-sec

Kb Half-Life at pH 8: 53.837 days

Kb Half-Life at pH 7: 1.474 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.065 (BCF = 11.62 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0939 days (HL = 0.008055 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.452 (BCF = 2.831)

Log BAF Arnot-Gobas method (upper trophic) = 0.452 (BAF = 2.831)

log Kow used: 2.12 (estimated)

Volatilization from Water:

Henry LC: 1.47E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.421E+004 hours (2259 days)

Half-Life from Model Lake : 5.915E+005 hours (2.465E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.37 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.27 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 0.238 48.8 1000

Water 18.6 360 1000

Soil 81 720 1000

Sediment 0.169 3.24e+003 0

Persistence Time: 724 hr

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