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CAS Number: 52558-99-3


CHEM : 4-methyl-2,5-dihydro-1,3-thiazole

MOL FOR: C4 H7 N1 S1

MOL WT : 101.17

------------------------------ 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) = 2.33

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 5.14 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 686 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1199

log Kow used: 2.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1319.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.42E-002 atm-m3/mole (1.44E+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: 5.707E-004 atm-m3/mole (5.782E+001 Pa-m3/mole)

VP: 5.14 mm Hg (source: MPBPVP)

WS: 1.2E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.33 (KowWin est)

Log Kaw used: -0.236 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.566

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): 629 Pa (4.72 mm Hg)

Log Koa (Koawin est ): 2.566

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

Mackay model : 4.77E-009

Octanol/air (Koa) model: 9.04E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.72E-007

Mackay model : 3.81E-007

Octanol/air (Koa) model: 7.23E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.2647 E-12 cm3/molecule-sec

Half-Life = 0.872 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.465 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.77E-007 (Junge-Pankow, Mackay avg)

7.23E-009 (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 : 105.1 L/kg (Kow method)

Log Koc: 2.022 (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 = 1.201 (BCF = 15.89 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6442 days (HL = 0.2269 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.249 (BCF = 17.73)

Log BAF Arnot-Gobas method (upper trophic) = 1.249 (BAF = 17.73)

log Kow used: 2.33 (estimated)

Volatilization from Water:

Henry LC: 0.0142 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.068 hours

Half-Life from Model Lake : 95.99 hours (4 days)

Removal In Wastewater Treatment:

Total removal: 84.80 percent

Total biodegradation: 0.03 percent

Total sludge adsorption: 1.03 percent

Total to Air: 83.73 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 18.5 20.9 1000

Water 62.1 360 1000

Soil 18.9 720 1000

Sediment 0.43 3.24e+003 0

Persistence Time: 100 hr

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