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CAS Number: 117013-33-9
SMILES : CC(CCO)SCC
CHEM : 3-(ethylsulfanyl)butan-1-ol
MOL FOR: C6 H14 O1 S1
MOL WT : 134.24
------------------------------ 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) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 205.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0517 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.89 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6278
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12501 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.92E-008 atm-m3/mole (9.04E-003 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: 1.455E-006 atm-m3/mole (1.474E-001 Pa-m3/mole)
VP: 0.0517 mm Hg (source: MPBPVP)
WS: 6.28E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -5.438 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8424
Biowin2 (Non-Linear Model) : 0.9021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0625 (weeks )
Biowin4 (Primary Survey Model) : 3.7835 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5723
Biowin6 (MITI Non-Linear Model): 0.7073
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7218
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.21 Pa (0.0466 mm Hg)
Log Koa (Koawin est ): 6.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.83E-007
Octanol/air (Koa) model: 1.51E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.74E-005
Mackay model : 3.86E-005
Octanol/air (Koa) model: 0.000121
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.5060 E-12 cm3/molecule-sec
Half-Life = 0.319 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.831 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.8E-005 (Junge-Pankow, Mackay avg)
0.000121 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.49 L/kg (MCI method)
Log Koc: 1.267 (MCI method)
Koc : 18.21 L/kg (Kow method)
Log Koc: 1.260 (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 = 0.555 (BCF = 3.586 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1579 days (HL = 0.06952 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.405 (BCF = 2.539)
Log BAF Arnot-Gobas method (upper trophic) = 0.405 (BAF = 2.539)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 8.92E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7606 hours (316.9 days)
Half-Life from Model Lake : 8.307E+004 hours (3461 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.586 7.66 1000
Water 33.3 360 1000
Soil 66.1 720 1000
Sediment 0.0867 3.24e+003 0
Persistence Time: 455 hr