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CAS Number: 828300-39-6
SMILES : OCCC(S)(C)CCC
CHEM :
MOL FOR: C7 H16 O1 S1
MOL WT : 148.27
------------------------------ 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) = 2.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.58 (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): 1133
log Kow used: 2.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1846.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.23E-007 atm-m3/mole (5.30E-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: 2.152E-006 atm-m3/mole (2.181E-001 Pa-m3/mole)
VP: 0.0125 mm Hg (source: MPBPVP)
WS: 1.13E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.15 (KowWin est)
Log Kaw used: -4.670 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.820
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6518
Biowin2 (Non-Linear Model) : 0.5739
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8194 (weeks )
Biowin4 (Primary Survey Model) : 3.6098 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6983
Biowin6 (MITI Non-Linear Model): 0.8030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5794
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 ): 6.820
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-006
Octanol/air (Koa) model: 1.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.01E-005
Mackay model : 0.000155
Octanol/air (Koa) model: 0.00013
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.9703 E-12 cm3/molecule-sec
Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.133 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000113 (Junge-Pankow, Mackay avg)
0.00013 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.94 L/kg (MCI method)
Log Koc: 1.430 (MCI method)
Koc : 50.45 L/kg (Kow method)
Log Koc: 1.703 (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 = 1.084 (BCF = 12.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0305 days (HL = 0.09323 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.001 (BCF = 10.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.001 (BAF = 10.02)
log Kow used: 2.15 (estimated)
Volatilization from Water:
Henry LC: 5.23E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1364 hours (56.85 days)
Half-Life from Model Lake : 1.499E+004 hours (624.4 days)
Removal In Wastewater Treatment:
Total removal: 2.44 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.31 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.667 6.27 1000
Water 33.7 360 1000
Soil 65.6 720 1000
Sediment 0.0995 3.24e+003 0
Persistence Time: 413 hr