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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