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CAS Number: 1613-45-2
SMILES : S(CC)CC(C)C
CHEM : PROPANE, 1-(ETHYLTHIO)-2-METHYL-
MOL FOR: C6 H14 S1
MOL WT : 118.24
------------------------------ 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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 125.97 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.28 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.1E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 134.2 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 405.7
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 453.26 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.44E-003 atm-m3/mole (2.47E+002 Pa-m3/mole)
Group Method: 4.99E-003 atm-m3/mole (5.06E+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: 3.175E-003 atm-m3/mole (3.217E+002 Pa-m3/mole)
VP: 8.28 mm Hg (source: MPBPVP)
WS: 406 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -1.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.811
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6913
Biowin2 (Non-Linear Model) : 0.7908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9379 (weeks )
Biowin4 (Primary Survey Model) : 3.6771 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4098
Biowin6 (MITI Non-Linear Model): 0.4824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4835
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6893
BioHC Half-Life (days) : 4.8900
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.02E+003 Pa (7.64 mm Hg)
Log Koa (Koawin est ): 3.811
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.95E-009
Octanol/air (Koa) model: 1.59E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.06E-007
Mackay model : 2.36E-007
Octanol/air (Koa) model: 1.27E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8340 E-12 cm3/molecule-sec
Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.161 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.71E-007 (Junge-Pankow, Mackay avg)
1.27E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 201.6 L/kg (MCI method)
Log Koc: 2.304 (MCI method)
Koc : 274.4 L/kg (Kow method)
Log Koc: 2.438 (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 = 1.521 (BCF = 33.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3842 days (HL = 0.4129 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.685 (BCF = 48.4)
Log BAF Arnot-Gobas method (upper trophic) = 1.685 (BAF = 48.4)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 0.00499 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.237 hours
Half-Life from Model Lake : 104.7 hours (4.361 days)
Removal In Wastewater Treatment:
Total removal: 67.07 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 2.59 percent
Total to Air: 64.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.92 12.3 1000
Water 44.4 360 1000
Soil 47.2 720 1000
Sediment 0.426 3.24e+003 0
Persistence Time: 143 hr