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CAS Number: 126876-36-6
SMILES : S(SC(SSCCC)CC)C=CC
CHEM :
MOL FOR: C9 H18 S4
MOL WT : 254.48
------------------------------ 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) = 5.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000176 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0235 (Modified Grain method)
Subcooled liquid VP: 0.000281 mm Hg (25 deg C, Mod-Grain method)
: 0.0375 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3894
log Kow used: 5.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.37667 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-004 atm-m3/mole (2.76E+001 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: 1.513E-004 atm-m3/mole (1.533E+001 Pa-m3/mole)
VP: 0.000176 mm Hg (source: MPBPVP)
WS: 0.389 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.57 (KowWin est)
Log Kaw used: -1.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.522
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6264
Biowin2 (Non-Linear Model) : 0.3532
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6368 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4806 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0662
Biowin6 (MITI Non-Linear Model): 0.0288
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3624
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9416
BioHC Half-Life (days) : 8.7424
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0375 Pa (0.000281 mm Hg)
Log Koa (Koawin est ): 7.522
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.01E-005
Octanol/air (Koa) model: 8.17E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00288
Mackay model : 0.00636
Octanol/air (Koa) model: 0.000653
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 663.3054 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 670.9054 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 11.610 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 11.479 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00462 (Junge-Pankow, Mackay avg)
0.000653 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8091 L/kg (MCI method)
Log Koc: 3.908 (MCI method)
Koc : 6.82E+004 L/kg (Kow method)
Log Koc: 4.834 (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 = 2.003 (BCF = 100.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3373 days (HL = 2.174 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.914 (BCF = 819.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.951 (BAF = 892.9)
log Kow used: 5.57 (estimated)
Volatilization from Water:
Henry LC: 0.000273 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.049 hours
Half-Life from Model Lake : 188.8 hours (7.868 days)
Removal In Wastewater Treatment:
Total removal: 89.26 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.86 percent
Total to Air: 0.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0261 0.384 1000
Water 10.7 900 1000
Soil 84.3 1.8e+003 1000
Sediment 4.94 8.1e+003 0
Persistence Time: 1.01e+003 hr