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CAS Num: 000074-93-1
SMILES : SC
CHEM : Methanethiol
MOL FOR: C1 H4 S1
MOL WT : 48.10
------------------------------ 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) = 0.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 32.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -115.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.51E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.02E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -123 deg C
BP (exp database): 5.9 deg C
VP (exp database): 1.51E+03 mm Hg (2.01E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.918e+004
log Kow used: 0.78 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.54e+004 mg/L (25 deg C)
Exper. Ref: HINE,J & MOOKERJEE,PK (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16708 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.61E-003 atm-m3/mole (2.65E+002 Pa-m3/mole)
Group Method: 2.81E-003 atm-m3/mole (2.85E+002 Pa-m3/mole)
Exper Database: 3.12E-03 atm-m3/mole (3.16E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.648E-003 atm-m3/mole (1.670E+002 Pa-m3/mole)
VP: 1.51E+003 mm Hg (source: MPBPVP)
WS: 2.92E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.78 (KowWin est)
Log Kaw used: -0.894 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7246
Biowin2 (Non-Linear Model) : 0.9110
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0929 (weeks )
Biowin4 (Primary Survey Model) : 3.7783 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5694
Biowin6 (MITI Non-Linear Model): 0.7607
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7565
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): 2.01E+005 Pa (1.51E+003 mm Hg)
Log Koa (Koawin est ): 1.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-011
Octanol/air (Koa) model: 1.16E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-010
Mackay model : 1.19E-009
Octanol/air (Koa) model: 9.27E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.5608 E-12 cm3/molecule-sec
Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.824 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.65E-010 (Junge-Pankow, Mackay avg)
9.27E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.22 L/kg (MCI method)
Log Koc: 1.121 (MCI method)
Koc : 4.749 L/kg (Kow method)
Log Koc: 0.677 (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) = -1.1768 days (HL = 0.06656 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.130 (BCF = 1.35)
Log BAF Arnot-Gobas method (upper trophic) = 0.130 (BAF = 1.35)
log Kow used: 0.78 (estimated)
Volatilization from Water:
Henry LC: 0.00312 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8379 hours (50.27 min)
Half-Life from Model Lake : 67.29 hours (2.804 days)
Removal In Wastewater Treatment:
Total removal: 55.94 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 0.94 percent
Total to Air: 54.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.07 7.8 1000
Water 73 360 1000
Soil 17.7 720 1000
Sediment 0.174 3.24e+003 0
Persistence Time: 88.7 hr