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CAS Number: 17233-71-5
SMILES : S(SSS1)SSC1
CHEM : HEXATHIEPANE
MOL FOR: C1 H2 S6
MOL WT : 206.39
------------------------------ 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) = 1.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000129 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0171 (Modified Grain method)
Subcooled liquid VP: 0.001 mm Hg (25 deg C, Mod-Grain method)
: 0.133 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3340
log Kow used: 1.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5162.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.29E-003 atm-m3/mole (2.32E+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: 1.049E-008 atm-m3/mole (1.063E-003 Pa-m3/mole)
VP: 0.000129 mm Hg (source: MPBPVP)
WS: 3.34E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.27 (KowWin est)
Log Kaw used: -1.029 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.299
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6493
Biowin2 (Non-Linear Model) : 0.5195
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7431 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5500 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1179
Biowin6 (MITI Non-Linear Model): 0.0393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7161
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.1385
BioHC Half-Life (days) : 137.5713
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.133 Pa (0.001 mm Hg)
Log Koa (Koawin est ): 2.299
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-005
Octanol/air (Koa) model: 4.89E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000812
Mackay model : 0.0018
Octanol/air (Koa) model: 3.91E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 956.8246 E-12 cm3/molecule-sec
Half-Life = 0.011 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.049 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0013 (Junge-Pankow, Mackay avg)
3.91E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 265.7 L/kg (MCI method)
Log Koc: 2.424 (MCI method)
Koc : 12.64 L/kg (Kow method)
Log Koc: 1.102 (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 = 0.505 (BCF = 3.198 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5798 days (HL = 0.02631 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.262 (BCF = 1.829)
Log BAF Arnot-Gobas method (upper trophic) = 0.262 (BAF = 1.829)
log Kow used: 1.27 (estimated)
Volatilization from Water:
Henry LC: 0.00229 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.833 hours
Half-Life from Model Lake : 140.5 hours (5.853 days)
Removal In Wastewater Treatment:
Total removal: 48.68 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.09 percent
Total to Air: 47.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.112 0.268 1000
Water 31.4 900 1000
Soil 68 1.8e+003 1000
Sediment 0.476 8.1e+003 0
Persistence Time: 269 hr