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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

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