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CAS Number: 94021-43-9

SMILES : n1csc(C)c1CCOC(=O)CC

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

MOL FOR: C9 H13 N1 O2 S1

MOL WT : 199.27

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.61

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

Boiling Pt (deg C): 284.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 77.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00142 (Modified Grain method)

VP (Pa, 25 deg C) : 0.189 (Modified Grain method)

Subcooled liquid VP: 0.00443 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 260.3

log Kow used: 2.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 509.61 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.96E-008 atm-m3/mole (1.98E-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: 1.430E-006 atm-m3/mole (1.449E-001 Pa-m3/mole)

VP: 0.00142 mm Hg (source: MPBPVP)

WS: 260 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.61 (KowWin est)

Log Kaw used: -6.096 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.706

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9362

Biowin2 (Non-Linear Model) : 0.9956

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7493 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6521 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5563

Biowin6 (MITI Non-Linear Model): 0.5988

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3914

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): 0.591 Pa (0.00443 mm Hg)

Log Koa (Koawin est ): 8.706

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

Mackay model : 5.08E-006

Octanol/air (Koa) model: 0.000125

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000183

Mackay model : 0.000406

Octanol/air (Koa) model: 0.00988

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.6706 E-12 cm3/molecule-sec

Half-Life = 1.886 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.635 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000295 (Junge-Pankow, Mackay avg)

0.00988 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 358 L/kg (MCI method)

Log Koc: 2.554 (MCI method)

Koc : 201 L/kg (Kow method)

Log Koc: 2.303 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.258E-001 L/mol-sec

Kb Half-Life at pH 8: 63.780 days

Kb Half-Life at pH 7: 1.746 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.389 (BCF = 24.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9548 days (HL = 0.0111 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.643 (BCF = 4.4)

Log BAF Arnot-Gobas method (upper trophic) = 0.643 (BAF = 4.4)

log Kow used: 2.61 (estimated)

Volatilization from Water:

Henry LC: 1.96E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.217E+004 hours (1757 days)

Half-Life from Model Lake : 4.601E+005 hours (1.917E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.45 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.34 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 0.133 45.3 1000

Water 13.8 900 1000

Soil 85.8 1.8e+003 1000

Sediment 0.275 8.1e+003 0

Persistence Time: 1.64e+003 hr

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