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CAS Num: 054934-99-5
SMILES : S(SC1C(C)C)C(S1)C(C)C
CHEM : 1,2,4-TRITHIOLANE, 3,5-BIS(1-METHYLETHYL)-
MOL FOR: C8 H16 S3
MOL WT : 208.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 262.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00579 (Modified Grain method)
VP (Pa, 25 deg C) : 0.773 (Modified Grain method)
Subcooled liquid VP: 0.0138 mm Hg (25 deg C, Mod-Grain method)
: 1.83 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.93
log Kow used: 4.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8413 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.35E-005 atm-m3/mole (2.38E+000 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: 1.063E-004 atm-m3/mole (1.078E+001 Pa-m3/mole)
VP: 0.00579 mm Hg (source: MPBPVP)
WS: 14.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.01 (KowWin est)
Log Kaw used: -3.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.027
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6483
Biowin2 (Non-Linear Model) : 0.5124
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7386 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5471 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0173
Biowin6 (MITI Non-Linear Model): 0.0204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2650
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5186
BioHC Half-Life (days) : 33.0093
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.84 Pa (0.0138 mm Hg)
Log Koa (Koawin est ): 7.027
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.63E-006
Octanol/air (Koa) model: 2.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.89E-005
Mackay model : 0.00013
Octanol/air (Koa) model: 0.000209
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 417.9673 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.425 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.47E-005 (Junge-Pankow, Mackay avg)
0.000209 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1833 L/kg (MCI method)
Log Koc: 3.263 (MCI method)
Koc : 3019 L/kg (Kow method)
Log Koc: 3.480 (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 = 2.312 (BCF = 205.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2162 days (HL = 0.6079 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.317 (BCF = 207.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.317 (BAF = 207.6)
log Kow used: 4.01 (estimated)
Volatilization from Water:
Henry LC: 2.35E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.44 hours (1.56 days)
Half-Life from Model Lake : 529.5 hours (22.06 days)
Removal In Wastewater Treatment:
Total removal: 31.26 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 30.05 percent
Total to Air: 0.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0317 0.614 1000
Water 16.4 900 1000
Soil 81.9 1.8e+003 1000
Sediment 1.69 8.1e+003 0
Persistence Time: 1.03e+003 hr