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CAS Number: 68917-45-3
SMILES : C=CCSCC=C
CHEM : Oils, shallot
MOL FOR: C6 H10 S1
MOL WT : 114.21
------------------------------ 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) = 2.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
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)
VP (Pa, 25 deg C) : 903 (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 (1.23E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
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 v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.35E-003 atm-m3/mole (1.37E+002 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: 1.642E-003 atm-m3/mole (1.664E+002 Pa-m3/mole)
VP: 6.78 mm Hg (source: MPBPVP)
WS: 621 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
1.45E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 184 L/kg (Kow method)
Log Koc: 2.265 (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 = 1.390 (BCF = 24.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3861 days (HL = 0.4111 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.534 (BCF = 34.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.534 (BAF = 34.2)
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: 1.554 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 1.01 2.81 1000
Water 27.6 360 1000
Soil 71 720 1000
Sediment 0.302 3.24e+003 0
Persistence Time: 244 hr