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CAS Number: 5287-45-6
SMILES : CC(=CCS)C
CHEM : 3-methylbut-2-ene-1-thiol
MOL FOR: C5 H10 S1
MOL WT : 102.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 131.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -73.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.39 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.25E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 718.8
log Kow used: 2.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 917.68 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 : 8.43E-003 atm-m3/mole (8.54E+002 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: 1.757E-003 atm-m3/mole (1.780E+002 Pa-m3/mole)
VP: 9.39 mm Hg (source: MPBPVP)
WS: 719 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.58 (KowWin est)
Log Kaw used: -0.463 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.043
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6989
Biowin2 (Non-Linear Model) : 0.8260
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9733 (weeks )
Biowin4 (Primary Survey Model) : 3.7003 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4645
Biowin6 (MITI Non-Linear Model): 0.5181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6294
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.16E+003 Pa (8.68 mm Hg)
Log Koa (Koawin est ): 3.043
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.59E-009
Octanol/air (Koa) model: 2.71E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.36E-008
Mackay model : 2.07E-007
Octanol/air (Koa) model: 2.17E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 126.9572 E-12 cm3/molecule-sec
Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.011 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.51E-007 (Junge-Pankow, Mackay avg)
2.17E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 110.6 L/kg (MCI method)
Log Koc: 2.044 (MCI method)
Koc : 173.3 L/kg (Kow method)
Log Koc: 2.239 (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 = 1.370 (BCF = 23.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3924 days (HL = 0.4051 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.510 (BCF = 32.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.510 (BAF = 32.34)
log Kow used: 2.58 (estimated)
Volatilization from Water:
Henry LC: 0.00843 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.102 hours
Half-Life from Model Lake : 96.79 hours (4.033 days)
Removal In Wastewater Treatment:
Total removal: 77.04 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.63 percent
Total to Air: 75.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.609 0.486 1000
Water 69.3 360 1000
Soil 29.7 720 1000
Sediment 0.433 3.24e+003 0
Persistence Time: 90.4 hr