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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