SMILES : S(SCC=C)CC=C
CHEM : Disulfide, di-2-propenyl
CAS NUM: 002179-57-9
MOL FOR: C6 H10 S2
MOL WT : 146.27
------------------------------ 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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 197.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.965 (Mean VP of Antoine & Grain methods)
BP (exp database): 180-195 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 71.1
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.09E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.612E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: -1.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.628
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6779
Biowin2 (Non-Linear Model) : 0.7174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8759 (weeks )
Biowin4 (Primary Survey Model) : 3.6367 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4130
Biowin6 (MITI Non-Linear Model): 0.3392
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4469
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7155
BioHC Half-Life (days) : 5.1944
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 117 Pa (0.877 mm Hg)
Log Koa (Koawin est ): 4.628
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.57E-008
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.27E-007
Mackay model : 2.05E-006
Octanol/air (Koa) model: 8.34E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 292.1704 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.358 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi): 1.49E-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 = 2.045 (BCF = 110.9)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 0.00209 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.042 hours
Half-Life from Model Lake : 118.6 hours (4.94 days)
Removal In Wastewater Treatment:
Total removal: 51.65 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 11.39 percent
Total to Air: 40.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.184 0.816 1000
Water 18.8 360 1000
Soil 80.1 720 1000
Sediment 0.944 3.24e+003 0
Persistence Time: 345 hr