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CAS Number: 7170-76-5

SMILES : n1c(N(Br)(H)(H)H)sc(C)c1C

CHEM : 2-Thiazolamine, 4,5-dimethyl-, monohydrobromide

MOL FOR: C5 H9 Br1 N2 S1

MOL WT : 209.10

------------------------------ 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) = -2.51

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

Boiling Pt (deg C): 421.36 (Adapted Stein & Brown method)

Melting Pt (deg C): 175.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.81E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 9.07E-006 (Modified Grain method)

Subcooled liquid VP: 2.5E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000333 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -2.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3625.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.21E-016 atm-m3/mole (1.23E-011 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: 1.874E-014 atm-m3/mole (1.898E-009 Pa-m3/mole)

VP: 6.81E-008 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -2.51 (KowWin est)

Log Kaw used: -14.306 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.796

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7573

Biowin2 (Non-Linear Model) : 0.7674

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5874 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4090 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1637

Biowin6 (MITI Non-Linear Model): 0.0665

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3452

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): 0.000333 Pa (2.5E-006 mm Hg)

Log Koa (Koawin est ): 11.796

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

Mackay model : 0.009

Octanol/air (Koa) model: 0.153

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.245

Mackay model : 0.419

Octanol/air (Koa) model: 0.925

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.6720 E-12 cm3/molecule-sec

Half-Life = 6.397 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 76.765 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.332 (Junge-Pankow, Mackay avg)

0.925 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 193.1 L/kg (MCI method)

Log Koc: 2.286 (MCI method)

Koc : 0.3274 L/kg (Kow method)

Log Koc: -0.485 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.1044 days (HL = 0.0007863 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)

log Kow used: -2.51 (estimated)

Volatilization from Water:

Henry LC: 1.21E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.997E+012 hours (2.915E+011 days)

Half-Life from Model Lake : 7.633E+013 hours (3.18E+012 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 1.38e-009 154 1000

Water 14.6 900 1000

Soil 85.2 1.8e+003 1000

Sediment 0.166 8.1e+003 0

Persistence Time: 1.7e+003 hr

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