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CAS Num: 000638-46-0
SMILES : S(CC)CCCC
CHEM : BUTANE, 1-(ETHYLTHIO)-
MOL FOR: C6 H14 S1
MOL WT : 118.24
------------------------------ 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) = 2.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 139.69 (Adapted Stein & Brown method)
Melting Pt (deg C): -56.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.22 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 696 (Mean VP of Antoine & Grain methods)
MP (exp database): -95.1 deg C
BP (exp database): 144.3 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 351.1
log Kow used: 2.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 270.46 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: 4.15E-003 atm-m3/mole (4.21E+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: 2.313E-003 atm-m3/mole (2.344E+002 Pa-m3/mole)
VP: 5.22 mm Hg (source: MPBPVP)
WS: 351 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (KowWin est)
Log Kaw used: -1.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7997
Biowin2 (Non-Linear Model) : 0.9598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2362 (weeks )
Biowin4 (Primary Survey Model) : 3.9462 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5589
Biowin6 (MITI Non-Linear Model): 0.7046
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4632
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6280
BioHC Half-Life (days) : 4.2462
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 639 Pa (4.79 mm Hg)
Log Koa (Koawin est ): 3.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.7E-009
Octanol/air (Koa) model: 1.87E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.7E-007
Mackay model : 3.76E-007
Octanol/air (Koa) model: 1.49E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8424 E-12 cm3/molecule-sec
Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.158 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.73E-007 (Junge-Pankow, Mackay avg)
1.49E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 315.6 L/kg (Kow method)
Log Koc: 2.499 (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 = 1.570 (BCF = 37.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3330 days (HL = 0.4645 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.753 (BCF = 56.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.753 (BAF = 56.62)
log Kow used: 2.88 (estimated)
Volatilization from Water:
Henry LC: 0.00415 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.263 hours
Half-Life from Model Lake : 105 hours (4.373 days)
Removal In Wastewater Treatment:
Total removal: 63.19 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 3.01 percent
Total to Air: 60.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.73 12.3 1000
Water 39 360 1000
Soil 53.8 720 1000
Sediment 0.427 3.24e+003 0
Persistence Time: 163 hr