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CAS Number: 86808-17-5
SMILES : CCCSSSSSCCC
CHEM :
MOL FOR: C6 H14 S5
MOL WT : 246.48
------------------------------ 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) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.54E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0127 (Modified Grain method)
Subcooled liquid VP: 0.000253 mm Hg (25 deg C, Mod-Grain method)
: 0.0337 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.06
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 26.88 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-002 atm-m3/mole (1.40E+003 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: 2.369E-006 atm-m3/mole (2.400E-001 Pa-m3/mole)
VP: 9.54E-005 mm Hg (source: MPBPVP)
WS: 13.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: -0.245 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6302
Biowin2 (Non-Linear Model) : 0.3796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6545 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4921 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1774
Biowin6 (MITI Non-Linear Model): 0.0556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7809
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8936
BioHC Half-Life (days) : 7.8271
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0337 Pa (0.000253 mm Hg)
Log Koa (Koawin est ): 4.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.89E-005
Octanol/air (Koa) model: 2.99E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0032
Mackay model : 0.00706
Octanol/air (Koa) model: 2.39E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 695.5538 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.072 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00513 (Junge-Pankow, Mackay avg)
2.39E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2644 L/kg (MCI method)
Log Koc: 3.422 (MCI method)
Koc : 2149 L/kg (Kow method)
Log Koc: 3.332 (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 = 0.859 (BCF = 7.223 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4027 days (HL = 0.3957 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.134 (BCF = 136.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.134 (BAF = 136.2)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 0.0139 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.668 hours
Half-Life from Model Lake : 149.8 hours (6.243 days)
Removal In Wastewater Treatment:
Total removal: 86.30 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 14.82 percent
Total to Air: 71.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.114 0.369 1000
Water 22.4 900 1000
Soil 74.1 1.8e+003 1000
Sediment 3.38 8.1e+003 0
Persistence Time: 352 hr