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CAS Number: 18438-38-5

SMILES : n1ccccc1SC

CHEM : 2-Methylthiopyridine

MOL FOR: C6 H7 N1 S1

MOL WT : 125.19

------------------------------ 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) = 1.86

Log Kow (Exper. database match) = 1.71

Exper. Ref: YAMAGAMI,C ET AL. (1990A)

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

Boiling Pt (deg C): 197.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.408 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 54.4 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3325

log Kow used: 1.71 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 44026 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.00E-006 atm-m3/mole (8.10E-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: 2.021E-005 atm-m3/mole (2.048E+000 Pa-m3/mole)

VP: 0.408 mm Hg (source: MPBPVP)

WS: 3.33E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.71 (exp database)

Log Kaw used: -3.485 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.195

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5334

Biowin2 (Non-Linear Model) : 0.3996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7083 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6484 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3395

Biowin6 (MITI Non-Linear Model): 0.2596

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0159

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): 49.7 Pa (0.373 mm Hg)

Log Koa (Koawin est ): 5.195

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

Mackay model : 6.03E-008

Octanol/air (Koa) model: 3.85E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.18E-006

Mackay model : 4.83E-006

Octanol/air (Koa) model: 3.08E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.4462 E-12 cm3/molecule-sec

Half-Life = 3.104 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 37.245 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.5E-006 (Junge-Pankow, Mackay avg)

3.08E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 219.5 L/kg (MCI method)

Log Koc: 2.341 (MCI method)

Koc : 111.5 L/kg (Kow method)

Log Koc: 2.047 (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 = 0.795 (BCF = 6.241 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9240 days (HL = 0.1191 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.704 (BCF = 5.057)

Log BAF Arnot-Gobas method (upper trophic) = 0.704 (BAF = 5.057)

log Kow used: 1.71 (expkow database)

Volatilization from Water:

Henry LC: 8E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 83.03 hours (3.459 days)

Half-Life from Model Lake : 999.6 hours (41.65 days)

Removal In Wastewater Treatment:

Total removal: 2.49 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.95 percent

Total to Air: 0.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.82 74.5 1000

Water 20.6 900 1000

Soil 77.3 1.8e+003 1000

Sediment 0.263 8.1e+003 0

Persistence Time: 987 hr

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