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CAS Number: 6163-64-0
SMILES : S(C)C(C)(C)C
CHEM : PROPANE, 2-METHYL-2-(METHYLTHIO)-
MOL FOR: C5 H12 S1
MOL WT : 104.21
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 92.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -74.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 50.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.75E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1279
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2020.4 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: 5.425E-003 atm-m3/mole (5.497E+002 Pa-m3/mole)
VP: 50.6 mm Hg (source: MPBPVP)
WS: 1.28E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -1.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.404
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5140
Biowin2 (Non-Linear Model) : 0.4516
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7568 (weeks )
Biowin4 (Primary Survey Model) : 3.5439 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4714
Biowin6 (MITI Non-Linear Model): 0.4985
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1836
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8432
BioHC Half-Life (days) : 6.9687
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.45E+003 Pa (48.4 mm Hg)
Log Koa (Koawin est ): 3.404
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.65E-010
Octanol/air (Koa) model: 6.22E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.68E-008
Mackay model : 3.72E-008
Octanol/air (Koa) model: 4.98E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.2626 E-12 cm3/molecule-sec
Half-Life = 3.278 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 39.340 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.7E-008 (Junge-Pankow, Mackay avg)
4.98E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 86.03 L/kg (MCI method)
Log Koc: 1.935 (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 v3.01):
Log BCF from regression-based method = 1.172 (BCF = 14.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4212 days (HL = 0.3792 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.256 (BCF = 18.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.256 (BAF = 18.04)
log Kow used: 2.28 (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: 43.89 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.73 percent
Total to Air: 42.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20.9 78.7 1000
Water 36.2 360 1000
Soil 42.6 720 1000
Sediment 0.192 3.24e+003 0
Persistence Time: 185 hr