SMILES : SCCC(C)C
CHEM : 1-Butanethiol, 3-methyl-
CAS NUM: 000541-31-1
MOL FOR: C5 H12 S1
MOL WT : 104.21
------------------------------ 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) = 2.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 116.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -75.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15.6 (Mean VP of Antoine & Grain methods)
BP (exp database): 120 deg C
VP (exp database): 2.03E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 599.2
log Kow used: 2.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 431.36 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Thiols(mercaptans)
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.12E-003 atm-m3/mole
Group Method: 9.96E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.570E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (KowWin est)
Log Kaw used: -0.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.149
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6979
Biowin2 (Non-Linear Model) : 0.8218
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9689 (weeks )
Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4511
Biowin6 (MITI Non-Linear Model): 0.5782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5631
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): 2.71E+003 Pa (20.3 mm Hg)
Log Koa (Koawin est ): 3.149
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-009
Octanol/air (Koa) model: 3.46E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4E-008
Mackay model : 8.87E-008
Octanol/air (Koa) model: 2.77E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.5946 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.815 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 6.44E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 124.9
Log Koc: 2.096
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 = 1.354 (BCF = 22.58)
log Kow used: 2.67 (estimated)
Volatilization from Water:
Henry LC: 0.00996 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.073 hours
Half-Life from Model Lake : 97.62 hours (4.067 days)
Removal In Wastewater Treatment:
Total removal: 79.83 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 1.80 percent
Total to Air: 78.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.58 5.63 1000
Water 59.3 360 1000
Soil 34.5 720 1000
Sediment 0.548 3.24e+003 0
Persistence Time: 105 hr