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CAS Number: 67936-13-4

SMILES : N1=C(C)CSC1C(C)C

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

MOL FOR: C7 H13 N1 S1

MOL WT : 143.25

------------------------------ 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) = 3.65

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

Boiling Pt (deg C): 189.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.547 (Modified Grain method)

VP (Pa, 25 deg C) : 72.9 (Modified Grain method)

Subcooled liquid VP: 0.551 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 61.77

log Kow used: 3.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 79.931 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.32E-002 atm-m3/mole (3.36E+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: 1.669E-003 atm-m3/mole (1.691E+002 Pa-m3/mole)

VP: 0.547 mm Hg (source: MPBPVP)

WS: 61.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.65 (KowWin est)

Log Kaw used: 0.133 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.517

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6793

Biowin2 (Non-Linear Model) : 0.7260

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8826 (weeks )

Biowin4 (Primary Survey Model) : 3.6411 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2687

Biowin6 (MITI Non-Linear Model): 0.1759

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3510

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): 73.5 Pa (0.551 mm Hg)

Log Koa (Koawin est ): 3.517

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

Mackay model : 4.08E-008

Octanol/air (Koa) model: 8.07E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.47E-006

Mackay model : 3.27E-006

Octanol/air (Koa) model: 6.46E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 22.2349 E-12 cm3/molecule-sec

Half-Life = 0.481 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.773 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.37E-006 (Junge-Pankow, Mackay avg)

6.46E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 614.3 L/kg (MCI method)

Log Koc: 2.788 (MCI method)

Koc : 1470 L/kg (Kow method)

Log Koc: 3.167 (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 v3.01):

Log BCF from regression-based method = 2.076 (BCF = 119.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1292 days (HL = 0.7427 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.275 (BCF = 188.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.275 (BAF = 188.3)

log Kow used: 3.65 (estimated)

Volatilization from Water:

Henry LC: 0.0332 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.242 hours

Half-Life from Model Lake : 113.9 hours (4.746 days)

Removal In Wastewater Treatment:

Total removal: 93.32 percent

Total biodegradation: 0.06 percent

Total sludge adsorption: 9.79 percent

Total to Air: 83.47 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.4 11.5 1000

Water 57 360 1000

Soil 31.3 720 1000

Sediment 1.33 3.24e+003 0

Persistence Time: 108 hr

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