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CAS Num: 002637-34-5

SMILES : C1=CC(=S)NC=C1

CHEM : 2(1H)-Pyridinethione

MOL FOR: C5 H5 N1 S1

MOL WT : 111.16

------------------------------ 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) = 0.08

Log Kow (Exper. database match) = -0.13

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 259.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00155 (Modified Grain method)

VP (Pa, 25 deg C) : 0.206 (Modified Grain method)

MP (exp database): 128-130 deg C

Subcooled liquid VP: 0.0165 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.392e+005

log Kow used: -0.13 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25791 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyridine Thiones

Vinyl/Allyl Amines

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

Bond Method : 1.23E-005 atm-m3/mole (1.24E+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]:

HLC: 1.629E-009 atm-m3/mole (1.650E-004 Pa-m3/mole)

VP: 0.00155 mm Hg (source: MPBPVP)

WS: 1.39E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.13 (exp database)

Log Kaw used: -3.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.169

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9048

Biowin2 (Non-Linear Model) : 0.9840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8993 (weeks )

Biowin4 (Primary Survey Model) : 3.8928 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5328

Biowin6 (MITI Non-Linear Model): 0.5785

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0259

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 2.2 Pa (0.0165 mm Hg)

Log Koa (Koawin est ): 3.169

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

Mackay model : 1.36E-006

Octanol/air (Koa) model: 3.62E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.93E-005

Mackay model : 0.000109

Octanol/air (Koa) model: 2.9E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 148.2000 E-12 cm3/molecule-sec

Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.866 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec

Half-Life = 1.415 Days (at 7E11 mol/cm3)

Half-Life = 33.956 Hrs

Fraction sorbed to airborne particulates (phi):

7.92E-005 (Junge-Pankow, Mackay avg)

2.9E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 38.56 L/kg (MCI method)

Log Koc: 1.586 (MCI method)

Koc : 13.55 L/kg (Kow method)

Log Koc: 1.132 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0619 days (HL = 0.008672 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9133)

Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9133)

log Kow used: -0.13 (expkow database)

Volatilization from Water:

Henry LC: 1.23E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 51.26 hours (2.136 days)

Half-Life from Model Lake : 647.6 hours (26.98 days)

Removal In Wastewater Treatment:

Total removal: 2.52 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.68 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.217 1.65 1000

Water 32.2 360 1000

Soil 67.5 720 1000

Sediment 0.11 3.24e+003 0

Persistence Time: 396 hr

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