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CAS Number: 94944-48-6
SMILES : CCSSC(C)SCC
CHEM :
MOL FOR: C6 H14 S3
MOL WT : 182.36
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 243.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0392 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.23 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 72.47
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.644 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-005 atm-m3/mole (3.07E+000 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: 1.298E-004 atm-m3/mole (1.315E+001 Pa-m3/mole)
VP: 0.0392 mm Hg (source: MPBPVP)
WS: 72.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -2.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.267
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6607
Biowin2 (Non-Linear Model) : 0.6033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7962 (weeks )
Biowin4 (Primary Survey Model) : 3.5846 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2190
Biowin6 (MITI Non-Linear Model): 0.1277
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4835
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8221
BioHC Half-Life (days) : 6.6390
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.04 Pa (0.0378 mm Hg)
Log Koa (Koawin est ): 6.267
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.95E-007
Octanol/air (Koa) model: 4.54E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.15E-005
Mackay model : 4.76E-005
Octanol/air (Koa) model: 3.63E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 359.8018 E-12 cm3/molecule-sec
Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.404 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.46E-005 (Junge-Pankow, Mackay avg)
3.63E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 700.8 L/kg (MCI method)
Log Koc: 2.846 (MCI method)
Koc : 823.7 L/kg (Kow method)
Log Koc: 2.916 (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 = 0.543 (BCF = 3.494 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3797 days (HL = 0.4172 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.005 (BCF = 101.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.005 (BAF = 101.3)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 3.03E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 27.47 hours (1.145 days)
Half-Life from Model Lake : 412.9 hours (17.21 days)
Removal In Wastewater Treatment:
Total removal: 11.62 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.98 percent
Total to Air: 1.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0835 0.714 1000
Water 23.6 360 1000
Soil 75.7 720 1000
Sediment 0.616 3.24e+003 0
Persistence Time: 446 hr