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CAS Num: 076572-48-0

SMILES : Cc1c(sc(n1)CCCC)C

CHEM : 2-BUTYL-4,5-DIMETHYLTHIAZOLE

MOL FOR: C9 H15 N1 S1

MOL WT : 169.29

------------------------------ 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) = 4.11

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

Boiling Pt (deg C): 246.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0171 (Modified Grain method)

VP (Pa, 25 deg C) : 2.27 (Modified Grain method)

Subcooled liquid VP: 0.0311 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 19.22

log Kow used: 4.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 34.302 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.20E-005 atm-m3/mole (1.22E+000 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]:

not available

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

Log Kow used: 4.11 (KowWin est)

Log Kaw used: -3.309 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.419

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9394

Biowin2 (Non-Linear Model) : 0.9849

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8989 (weeks )

Biowin4 (Primary Survey Model) : 3.6670 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3350

Biowin6 (MITI Non-Linear Model): 0.2703

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3746

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): 4.15 Pa (0.0311 mm Hg)

Log Koa (Koawin est ): 7.419

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

Mackay model : 7.23E-007

Octanol/air (Koa) model: 6.44E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.61E-005

Mackay model : 5.79E-005

Octanol/air (Koa) model: 0.000515

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.5500 E-12 cm3/molecule-sec

Half-Life = 1.927 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.127 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.2E-005 (Junge-Pankow, Mackay avg)

0.000515 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2136 L/kg (MCI method)

Log Koc: 3.330 (MCI method)

Koc : 3687 L/kg (Kow method)

Log Koc: 3.567 (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 = 2.378 (BCF = 238.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7984 days (HL = 0.1591 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.813 (BCF = 64.98)

Log BAF Arnot-Gobas method (upper trophic) = 1.813 (BAF = 64.98)

log Kow used: 4.11 (estimated)

Volatilization from Water:

Henry LC: 1.2E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 64.81 hours (2.7 days)

Half-Life from Model Lake : 816.1 hours (34 days)

Removal In Wastewater Treatment:

Total removal: 35.67 percent

Total biodegradation: 0.36 percent

Total sludge adsorption: 34.88 percent

Total to Air: 0.43 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.973 46.2 1000

Water 17.8 360 1000

Soil 79.9 720 1000

Sediment 1.24 3.24e+003 0

Persistence Time: 651 hr

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