SMILES : CCCSCC=C
CHEM : 1-Propene, 3-(propylthio)-
CAS NUM: 027817-67-0
MOL FOR: C6 H12 S1
MOL WT : 116.22
------------------------------ 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) = 2.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 138.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -58.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.96 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 466.8
log Kow used: 2.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 275.07 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.82E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.280E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.75 (KowWin est)
Log Kaw used: -1.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6922
Biowin2 (Non-Linear Model) : 0.7955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9423 (weeks )
Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5336
Biowin6 (MITI Non-Linear Model): 0.6374
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6139
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6386
BioHC Half-Life (days) : 4.3508
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 855 Pa (6.41 mm Hg)
Log Koa (Koawin est ): 3.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.51E-009
Octanol/air (Koa) model: 1.85E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.27E-007
Mackay model : 2.81E-007
Octanol/air (Koa) model: 1.48E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.5621 E-12 cm3/molecule-sec
Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.817 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 2.04E-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 = 1.415 (BCF = 26.02)
log Kow used: 2.75 (estimated)
Volatilization from Water:
Henry LC: 0.00182 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.67 hours
Half-Life from Model Lake : 106.2 hours (4.424 days)
Removal In Wastewater Treatment:
Total removal: 44.25 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 2.92 percent
Total to Air: 41.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 4.52 1000
Water 30.5 360 1000
Soil 67.3 720 1000
Sediment 0.324 3.24e+003 0
Persistence Time: 217 hr