SMILES : S(CC=C)CC=C
CHEM : 1-Propene, 3,3'-thiobis-
CAS NUM: 000592-88-1
MOL FOR: C6 H10 S1
MOL WT : 114.21
------------------------------ 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) = 2.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 136.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -59.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.78 (Mean VP of Antoine & Grain methods)
MP (exp database): -85 deg C
BP (exp database): 138.6 deg C
VP (exp database): 9.22E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 620.5
log Kow used: 2.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 279.67 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.35E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.642E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.61 (KowWin est)
Log Kaw used: -1.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.868
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6932
Biowin2 (Non-Linear Model) : 0.8001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9468 (weeks )
Biowin4 (Primary Survey Model) : 3.6830 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5083
Biowin6 (MITI Non-Linear Model): 0.5643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4469
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6491
BioHC Half-Life (days) : 4.4579
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.23E+003 Pa (9.22 mm Hg)
Log Koa (Koawin est ): 3.868
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E-009
Octanol/air (Koa) model: 1.81E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.81E-008
Mackay model : 1.95E-007
Octanol/air (Koa) model: 1.45E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 68.8704 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.864 Hrs
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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.42E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 274.7
Log Koc: 2.439
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 = 1.310 (BCF = 20.43)
log Kow used: 2.61 (estimated)
Volatilization from Water:
Henry LC: 0.00135 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.818 hours
Half-Life from Model Lake : 106.6 hours (4.44 days)
Removal In Wastewater Treatment:
Total removal: 37.55 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.58 percent
Total to Air: 34.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.2 2.81 1000
Water 31.5 360 1000
Soil 67.1 720 1000
Sediment 0.263 3.24e+003 0
Persistence Time: 216 hr