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CAS Number: 5395-75-5
SMILES : S(CC)CCSCC
CHEM : 3,6-Dithiaoctane
MOL FOR: C6 H14 S2
MOL WT : 150.30
------------------------------ 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) = 2.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00346 (Modified Grain method)
VP (Pa, 25 deg C) : 0.461 (Modified Grain method)
MP (exp database): 180 deg C
BP (exp database): 217 deg C
Subcooled liquid VP: 0.142 mm Hg (25 deg C, Mod-Grain method)
: 18.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 577.7
log Kow used: 2.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 273.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-005 atm-m3/mole (1.99E+000 Pa-m3/mole)
Group Method: 1.02E-005 atm-m3/mole (1.03E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.184E-006 atm-m3/mole (1.200E-001 Pa-m3/mole)
VP: 0.00346 mm Hg (source: MPBPVP)
WS: 578 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.48 (KowWin est)
Log Kaw used: -3.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.576
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6760
Biowin2 (Non-Linear Model) : 0.7057
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8670 (weeks )
Biowin4 (Primary Survey Model) : 3.6309 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4635
Biowin6 (MITI Non-Linear Model): 0.4859
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7809
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6944
BioHC Half-Life (days) : 4.9477
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 18.9 Pa (0.142 mm Hg)
Log Koa (Koawin est ): 5.576
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-007
Octanol/air (Koa) model: 9.25E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.72E-006
Mackay model : 1.27E-005
Octanol/air (Koa) model: 7.4E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.2266 E-12 cm3/molecule-sec
Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.543 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.2E-006 (Junge-Pankow, Mackay avg)
7.4E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 436.8 L/kg (MCI method)
Log Koc: 2.640 (MCI method)
Koc : 141.9 L/kg (Kow method)
Log Koc: 2.152 (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 = 1.303 (BCF = 20.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5736 days (HL = 0.2669 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.386 (BCF = 24.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.386 (BAF = 24.3)
log Kow used: 2.48 (estimated)
Volatilization from Water:
Henry LC: 1.02E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 71.62 hours (2.984 days)
Half-Life from Model Lake : 884.1 hours (36.84 days)
Removal In Wastewater Treatment:
Total removal: 3.59 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.93 percent
Total to Air: 0.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.704 7.09 1000
Water 24.9 360 1000
Soil 74 720 1000
Sediment 0.438 3.24e+003 0
Persistence Time: 454 hr