SMILES : SCC=C
CHEM : 2-Propene-1-thiol
CAS NUM: 000870-23-5
MOL FOR: C3 H6 S1
MOL WT : 74.14
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 81.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -90.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 161 (Mean VP of Antoine & Grain methods)
BP (exp database): 65 deg C
VP (exp database): 5.24E+02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5510
log Kow used: 1.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2246.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.43E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.850E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.62 (KowWin est)
Log Kaw used: -0.853 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.473
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7122
Biowin2 (Non-Linear Model) : 0.8761
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0353 (weeks )
Biowin4 (Primary Survey Model) : 3.7408 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5596
Biowin6 (MITI Non-Linear Model): 0.7110
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6415
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): 6.99E+004 Pa (524 mm Hg)
Log Koa (Koawin est ): 2.473
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.29E-011
Octanol/air (Koa) model: 7.29E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.55E-009
Mackay model : 3.44E-009
Octanol/air (Koa) model: 5.84E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.0852 E-12 cm3/molecule-sec
Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.942 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 2.49E-009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 43.79
Log Koc: 1.641
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.549 (BCF = 3.539)
log Kow used: 1.62 (estimated)
Volatilization from Water:
Henry LC: 0.00343 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.736 hours
Half-Life from Model Lake : 83.39 hours (3.474 days)
Removal In Wastewater Treatment:
Total removal: 58.19 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.01 percent
Total to Air: 57.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.3 3.32 1000
Water 76.1 360 1000
Soil 19.4 720 1000
Sediment 0.194 3.24e+003 0
Persistence Time: 84.7 hr