SMILES : S(SCCC)CCC
CHEM : Disulfide, dipropyl
CAS NUM: 000629-19-6
MOL FOR: C6 H14 S2
MOL WT : 150.30
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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): 0.498 (Mean VP of Antoine & Grain methods)
MP (exp database): -85.6 deg C
BP (exp database): 193.5 deg C
VP (exp database): 5.12E-01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 39.94
log Kow used: 3.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 32.538 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.77E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.466E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.84 (KowWin est)
Log Kaw used: -0.812 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.652
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): 68.3 Pa (0.512 mm Hg)
Log Koa (Koawin est ): 4.652
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.39E-008
Octanol/air (Koa) model: 1.1E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.59E-006
Mackay model : 3.52E-006
Octanol/air (Koa) model: 8.81E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 245.5538 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.523 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 2.55E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 506.7
Log Koc: 2.705
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.255 (BCF = 179.9)
log Kow used: 3.84 (estimated)
Volatilization from Water:
Henry LC: 0.00377 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.868 hours
Half-Life from Model Lake : 118.5 hours (4.938 days)
Removal In Wastewater Treatment:
Total removal: 66.29 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 17.40 percent
Total to Air: 48.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.231 1.05 1000
Water 18.1 360 1000
Soil 80 720 1000
Sediment 1.63 3.24e+003 0
Persistence Time: 350 hr