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CAS Number: 10496-18-1
SMILES : CCCCCCCCCCSSCCCCCCCCCC
CHEM : Didecyl disulfide
MOL FOR: C20 H42 S2
MOL WT : 346.68
------------------------------ 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) = 10.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 400.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 115.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000134 (Modified Grain method)
Subcooled liquid VP: 7.89E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00105 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.604e-006
log Kow used: 10.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.2756e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-001 atm-m3/mole (2.02E+004 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: 9.908E-002 atm-m3/mole (1.004E+004 Pa-m3/mole)
VP: 1E-006 mm Hg (source: MPBPVP)
WS: 4.6E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.71 (KowWin est)
Log Kaw used: 0.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.800
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7994
Biowin2 (Non-Linear Model) : 0.8549
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0297 (weeks )
Biowin4 (Primary Survey Model) : 3.8857 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5711
Biowin6 (MITI Non-Linear Model): 0.5713
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5093
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6240
BioHC Half-Life (days) : 42.0746
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00105 Pa (7.89E-006 mm Hg)
Log Koa (Koawin est ): 9.800
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00285
Octanol/air (Koa) model: 0.00155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0934
Mackay model : 0.186
Octanol/air (Koa) model: 0.11
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 265.3365 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.024 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.14 (Junge-Pankow, Mackay avg)
0.11 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.947E+006 L/kg (MCI method)
Log Koc: 6.289 (MCI method)
Koc : 1.972E+009 L/kg (Kow method)
Log Koc: 9.295 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.8603 days (HL = 72.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.516 (BCF = 3.281)
Log BAF Arnot-Gobas method (upper trophic) = 3.645 (BAF = 4415)
log Kow used: 10.71 (estimated)
Volatilization from Water:
Henry LC: 0.199 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.905 hours
Half-Life from Model Lake : 176.9 hours (7.371 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.102 0.967 1000
Water 24.8 360 1000
Soil 74.5 720 1000
Sediment 0.556 3.24e+003 0
Persistence Time: 458 hr