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CAS Number: 126876-35-5
SMILES : S(SC(SSCCC)CC)CCC
CHEM :
MOL FOR: C9 H20 S4
MOL WT : 256.50
------------------------------ 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) = 5.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 332.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 50.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000202 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0269 (Modified Grain method)
Subcooled liquid VP: 0.000346 mm Hg (25 deg C, Mod-Grain method)
: 0.0461 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2486
log Kow used: 5.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.17161 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-004 atm-m3/mole (1.11E+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: 2.742E-004 atm-m3/mole (2.779E+001 Pa-m3/mole)
VP: 0.000202 mm Hg (source: MPBPVP)
WS: 0.249 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.79 (KowWin est)
Log Kaw used: -2.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.141
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6254
Biowin2 (Non-Linear Model) : 0.3467
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6323 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4777 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1467
Biowin6 (MITI Non-Linear Model): 0.0588
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5615
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0877
BioHC Half-Life (days) : 12.2379
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0461 Pa (0.000346 mm Hg)
Log Koa (Koawin est ): 8.141
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.5E-005
Octanol/air (Koa) model: 3.4E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00234
Mackay model : 0.00518
Octanol/air (Koa) model: 0.00271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 617.0463 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.481 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00376 (Junge-Pankow, Mackay avg)
0.00271 (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 : 1.059E+005 L/kg (Kow method)
Log Koc: 5.025 (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 = 2.145 (BCF = 139.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2489 days (HL = 1.774 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.812 (BCF = 649.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.853 (BAF = 713)
log Kow used: 5.79 (estimated)
Volatilization from Water:
Henry LC: 0.000109 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.24 hours
Half-Life from Model Lake : 246 hours (10.25 days)
Removal In Wastewater Treatment:
Total removal: 91.05 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.11 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0246 0.416 1000
Water 12.5 900 1000
Soil 81.8 1.8e+003 1000
Sediment 5.69 8.1e+003 0
Persistence Time: 1.05e+003 hr