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CAS Number: 1633-78-9
SMILES : C(CCCS)CCO
CHEM :
MOL FOR: C6 H14 O1 S1
MOL WT : 134.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0125 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.67 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2740
log Kow used: 1.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2339 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.94E-007 atm-m3/mole (3.99E-002 Pa-m3/mole)
Group Method: 1.34E-007 atm-m3/mole (1.36E-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: 8.058E-007 atm-m3/mole (8.165E-002 Pa-m3/mole)
VP: 0.0125 mm Hg (source: MPBPVP)
WS: 2.74E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.77 (KowWin est)
Log Kaw used: -4.793 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.563
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) : 0.7704
Biowin6 (MITI Non-Linear Model): 0.9030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1248
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): 1.55 Pa (0.0116 mm Hg)
Log Koa (Koawin est ): 6.563
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-006
Octanol/air (Koa) model: 8.97E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-005
Mackay model : 0.000155
Octanol/air (Koa) model: 7.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.2739 E-12 cm3/molecule-sec
Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000113 (Junge-Pankow, Mackay avg)
7.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.01 L/kg (MCI method)
Log Koc: 1.322 (MCI method)
Koc : 31.1 L/kg (Kow method)
Log Koc: 1.493 (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 = 0.833 (BCF = 6.805 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2547 days (HL = 0.05563 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.658 (BCF = 4.546)
Log BAF Arnot-Gobas method (upper trophic) = 0.658 (BAF = 4.546)
log Kow used: 1.77 (estimated)
Volatilization from Water:
Henry LC: 1.34E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5064 hours (211 days)
Half-Life from Model Lake : 5.534E+004 hours (2306 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 0.481 5.01 1000
Water 34 360 1000
Soil 65.5 720 1000
Sediment 0.092 3.24e+003 0
Persistence Time: 428 hr