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CAS Num: 001759-28-0

SMILES : n(c(c(s1)C=C)C)c1

CHEM : Thiazole, 5-ethenyl-4-methyl-

MOL FOR: C6 H7 N1 S1

MOL WT : 125.19

------------------------------ 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) = 2.44

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

Boiling Pt (deg C): 188.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.639 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 85.2 (Mean VP of Antoine & Grain methods)

MP (exp database): -15 deg C

BP (exp database): 66 @ 10 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 787.9

log Kow used: 2.44 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1043.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.17E-006 atm-m3/mole (2.20E-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: 1.336E-004 atm-m3/mole (1.354E+001 Pa-m3/mole)

VP: 0.639 mm Hg (source: MPBPVP)

WS: 788 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.44 (KowWin est)

Log Kaw used: -4.052 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.492

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7426

Biowin2 (Non-Linear Model) : 0.8591

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8477 (weeks )

Biowin4 (Primary Survey Model) : 3.5986 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4079

Biowin6 (MITI Non-Linear Model): 0.3600

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1483

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): 77.6 Pa (0.582 mm Hg)

Log Koa (Koawin est ): 6.492

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

Mackay model : 3.87E-008

Octanol/air (Koa) model: 7.62E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.4E-006

Mackay model : 3.09E-006

Octanol/air (Koa) model: 6.1E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.0495 E-12 cm3/molecule-sec

Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.576 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

2.24E-006 (Junge-Pankow, Mackay avg)

6.1E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 400.8 L/kg (MCI method)

Log Koc: 2.603 (MCI method)

Koc : 131 L/kg (Kow method)

Log Koc: 2.117 (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 = 1.278 (BCF = 18.99 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8944 days (HL = 0.1275 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.253 (BCF = 17.92)

Log BAF Arnot-Gobas method (upper trophic) = 1.253 (BAF = 17.92)

log Kow used: 2.44 (estimated)

Volatilization from Water:

Henry LC: 2.17E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 303 hours (12.63 days)

Half-Life from Model Lake : 3400 hours (141.6 days)

Removal In Wastewater Treatment:

Total removal: 3.06 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.83 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.524 5.39 1000

Water 25.4 360 1000

Soil 73.7 720 1000

Sediment 0.416 3.24e+003 0

Persistence Time: 459 hr

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