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CAS Num: 000109-79-5

SMILES : SCCCC

CHEM : 1-Butanethiol

MOL FOR: C4 H10 S1

MOL WT : 90.18

------------------------------ 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) = 2.25

Log Kow (Exper. database match) = 2.28

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 107.33 (Adapted Stein & Brown method)

Melting Pt (deg C): -76.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 39.9 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.33E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -115.7 deg C

BP (exp database): 98.5 deg C

VP (exp database): 4.55E+01 mm Hg (6.07E+003 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1404

log Kow used: 2.28 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 597 mg/L (20 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 767.06 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 : 6.11E-003 atm-m3/mole (6.20E+002 Pa-m3/mole)

Group Method: 5.87E-003 atm-m3/mole (5.95E+002 Pa-m3/mole)

Exper Database: 4.54E-03 atm-m3/mole (4.60E+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: 3.372E-003 atm-m3/mole (3.417E+002 Pa-m3/mole)

VP: 39.9 mm Hg (source: MPBPVP)

WS: 1.4E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.28 (exp database)

Log Kaw used: -0.731 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.011

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8130

Biowin2 (Non-Linear Model) : 0.9727

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2982 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9867 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5925

Biowin6 (MITI Non-Linear Model): 0.7738

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5168

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): 6.07E+003 Pa (45.5 mm Hg)

Log Koa (Koawin est ): 3.011

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 4.95E-010

Octanol/air (Koa) model: 2.52E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.79E-008

Mackay model : 3.96E-008

Octanol/air (Koa) model: 2.01E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.1899 E-12 cm3/molecule-sec

Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.905 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.87E-008 (Junge-Pankow, Mackay avg)

2.01E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 72.17 L/kg (MCI method)

Log Koc: 1.858 (MCI method)

Koc : 95.15 L/kg (Kow method)

Log Koc: 1.978 (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 = 1.171 (BCF = 14.84 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7158 days (HL = 0.1924 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.195 (BCF = 15.68)

Log BAF Arnot-Gobas method (upper trophic) = 1.195 (BAF = 15.68)

log Kow used: 2.28 (expkow database)

Volatilization from Water:

Henry LC: 0.00454 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.091 hours

Half-Life from Model Lake : 91.53 hours (3.814 days)

Removal In Wastewater Treatment:

Total removal: 64.68 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 1.35 percent

Total to Air: 63.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.72 5.03 1000

Water 58.2 208 1000

Soil 35.9 416 1000

Sediment 0.245 1.87e+003 0

Persistence Time: 86.5 hr

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