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CAS Num: 000075-08-1
SMILES : SCC
CHEM : Ethanethiol
MOL FOR: C2 H6 S1
MOL WT : 62.13
------------------------------ 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) = 1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 58.02 (Adapted Stein & Brown method)
Melting Pt (deg C): -102.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 520 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.94E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -147.8 deg C
BP (exp database): 35.1 deg C
VP (exp database): 5.29E+02 mm Hg (7.05E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.134e+004
log Kow used: 1.27 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.56e+004 mg/L (25 deg C)
Exper. Ref: WAKITA,K ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6266.7 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 : 3.47E-003 atm-m3/mole (3.52E+002 Pa-m3/mole)
Group Method: 2.94E-003 atm-m3/mole (2.98E+002 Pa-m3/mole)
Exper Database: 4.53E-03 atm-m3/mole (4.59E+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: 3.749E-003 atm-m3/mole (3.798E+002 Pa-m3/mole)
VP: 520 mm Hg (source: MPBPVP)
WS: 1.13E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.27 (KowWin est)
Log Kaw used: -0.732 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.002
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7180
Biowin2 (Non-Linear Model) : 0.8934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0619 (weeks )
Biowin4 (Primary Survey Model) : 3.7581 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5771
Biowin6 (MITI Non-Linear Model): 0.7651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7825
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): 7.05E+004 Pa (529 mm Hg)
Log Koa (Koawin est ): 2.002
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.25E-011
Octanol/air (Koa) model: 2.47E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.54E-009
Mackay model : 3.4E-009
Octanol/air (Koa) model: 1.97E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.9525 E-12 cm3/molecule-sec
Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.213 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.47E-009 (Junge-Pankow, Mackay avg)
1.97E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.73 L/kg (MCI method)
Log Koc: 1.337 (MCI method)
Koc : 12.64 L/kg (Kow method)
Log Koc: 1.102 (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 = 0.503 (BCF = 3.185 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0376 days (HL = 0.09171 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.378 (BCF = 2.389)
Log BAF Arnot-Gobas method (upper trophic) = 0.378 (BAF = 2.389)
log Kow used: 1.27 (estimated)
Volatilization from Water:
Henry LC: 0.00453 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.9062 hours (54.37 min)
Half-Life from Model Lake : 75.98 hours (3.166 days)
Removal In Wastewater Treatment:
Total removal: 64.50 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 0.85 percent
Total to Air: 63.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.95 5.48 1000
Water 75.5 360 1000
Soil 17.3 720 1000
Sediment 0.207 3.24e+003 0
Persistence Time: 84.4 hr