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CAS Number: 10359-64-5
SMILES : S(C)C(C)CC
CHEM : BUTANE, 2-(METHYLTHIO)-
MOL FOR: C5 H12 S1
MOL WT : 104.21
------------------------------ 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) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 102.49 (Adapted Stein & Brown method)
Melting Pt (deg C): -80.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 33.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.49E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1188
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1375.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-003 atm-m3/mole (1.86E+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: 3.878E-003 atm-m3/mole (3.929E+002 Pa-m3/mole)
VP: 33.6 mm Hg (source: MPBPVP)
WS: 1.19E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (KowWin est)
Log Kaw used: -1.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.444
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) : 0.4021
Biowin6 (MITI Non-Linear Model): 0.4763
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6229
BioHC Half-Life (days) : 4.1967
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.25E+003 Pa (31.9 mm Hg)
Log Koa (Koawin est ): 3.444
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.05E-010
Octanol/air (Koa) model: 6.82E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.55E-008
Mackay model : 5.64E-008
Octanol/air (Koa) model: 5.46E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.8565 E-12 cm3/molecule-sec
Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.616 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.1E-008 (Junge-Pankow, Mackay avg)
5.46E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 115.8 L/kg (MCI method)
Log Koc: 2.064 (MCI method)
Koc : 103.1 L/kg (Kow method)
Log Koc: 2.013 (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 = 1.197 (BCF = 15.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5233 days (HL = 0.2997 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.270 (BCF = 18.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.270 (BAF = 18.61)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 0.00184 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.367 hours
Half-Life from Model Lake : 100.5 hours (4.188 days)
Removal In Wastewater Treatment:
Total removal: 43.92 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.79 percent
Total to Air: 42.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.76 11.2 1000
Water 38.5 360 1000
Soil 55.4 720 1000
Sediment 0.249 3.24e+003 0
Persistence Time: 173 hr