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CAS Num: 000107-03-9
SMILES : SCCC
CHEM : 1-Propanethiol
MOL FOR: C3 H8 S1
MOL WT : 76.16
------------------------------ 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) = 1.76
Log Kow (Exper. database match) = 1.81
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 83.12 (Adapted Stein & Brown method)
Melting Pt (deg C): -89.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 144 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.92E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -113.3 deg C
BP (exp database): 67.8 deg C
VP (exp database): 1.54E+02 mm Hg (2.05E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3780
log Kow used: 1.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1900 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2230.6 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 : 4.61E-003 atm-m3/mole (4.67E+002 Pa-m3/mole)
Group Method: 4.15E-003 atm-m3/mole (4.21E+002 Pa-m3/mole)
Exper Database: 4.08E-03 atm-m3/mole (4.13E+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: 3.818E-003 atm-m3/mole (3.868E+002 Pa-m3/mole)
VP: 144 mm Hg (source: MPBPVP)
WS: 3.78E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (exp database)
Log Kaw used: -0.778 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.588
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7113
Biowin2 (Non-Linear Model) : 0.8729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0309 (weeks )
Biowin4 (Primary Survey Model) : 3.7379 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5848
Biowin6 (MITI Non-Linear Model): 0.7695
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8085
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): 2.05E+004 Pa (154 mm Hg)
Log Koa (Koawin est ): 2.588
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-010
Octanol/air (Koa) model: 9.51E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-009
Mackay model : 1.17E-008
Octanol/air (Koa) model: 7.6E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7769 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.000 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.48E-009 (Junge-Pankow, Mackay avg)
7.6E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.6 L/kg (MCI method)
Log Koc: 1.598 (MCI method)
Koc : 37.2 L/kg (Kow method)
Log Koc: 1.570 (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 = 0.861 (BCF = 7.265 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8826 days (HL = 0.131 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.789 (BCF = 6.149)
Log BAF Arnot-Gobas method (upper trophic) = 0.789 (BAF = 6.149)
log Kow used: 1.81 (expkow database)
Volatilization from Water:
Henry LC: 0.00408 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.016 hours
Half-Life from Model Lake : 84.26 hours (3.511 days)
Removal In Wastewater Treatment:
Total removal: 62.20 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.02 percent
Total to Air: 61.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.03 5.31 1000
Water 68.5 360 1000
Soil 25.2 720 1000
Sediment 0.238 3.24e+003 0
Persistence Time: 93.4 hr