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CAS Number: 156430-94-3
SMILES : CSSCSCSCS(=O)(=O)C
CHEM :
MOL FOR: C5 H12 O2 S5
MOL WT : 264.45
------------------------------ 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) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.34E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000446 (Modified Grain method)
Subcooled liquid VP: 3.23E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00431 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 204.5
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3608.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-011 atm-m3/mole (1.19E-006 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: 5.683E-009 atm-m3/mole (5.758E-004 Pa-m3/mole)
VP: 3.34E-006 mm Hg (source: MPBPVP)
WS: 205 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (KowWin est)
Log Kaw used: -9.320 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.640
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6216
Biowin2 (Non-Linear Model) : 0.3216
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6148 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4662 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0745
Biowin6 (MITI Non-Linear Model): 0.0223
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7549
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00431 Pa (3.23E-005 mm Hg)
Log Koa (Koawin est ): 11.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000697
Octanol/air (Koa) model: 0.107
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0245
Mackay model : 0.0528
Octanol/air (Koa) model: 0.896
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 400.9953 E-12 cm3/molecule-sec
Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 19.205 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0387 (Junge-Pankow, Mackay avg)
0.896 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 153.1 L/kg (MCI method)
Log Koc: 2.185 (MCI method)
Koc : 170.7 L/kg (Kow method)
Log Koc: 2.232 (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 = -0.142 (BCF = 0.7215 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9390 days (HL = 0.1151 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.155 (BCF = 14.29)
Log BAF Arnot-Gobas method (upper trophic) = 1.155 (BAF = 14.29)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 1.17E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.138E+007 hours (3.391E+006 days)
Half-Life from Model Lake : 8.877E+008 hours (3.699E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.78e-005 0.64 1000
Water 15.4 900 1000
Soil 84.5 1.8e+003 1000
Sediment 0.144 8.1e+003 0
Persistence Time: 1.67e+003 hr