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CAS Number: 13679-64-6
SMILES : C=Cc1cscc1
CHEM : 3-vinylthiophene
MOL FOR: C6 H6 S1
MOL WT : 110.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 157.48 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.83 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 377 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 521.5
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 422.65 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.50E-003 atm-m3/mole (1.52E+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: 7.867E-004 atm-m3/mole (7.971E+001 Pa-m3/mole)
VP: 2.83 mm Hg (source: MPBPVP)
WS: 522 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: -1.212 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.932
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6951
Biowin2 (Non-Linear Model) : 0.8091
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9557 (weeks )
Biowin4 (Primary Survey Model) : 3.6888 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4276
Biowin6 (MITI Non-Linear Model): 0.4479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3292
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1166
BioHC Half-Life (days) : 13.0805
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 344 Pa (2.58 mm Hg)
Log Koa (Koawin est ): 3.932
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.72E-009
Octanol/air (Koa) model: 2.1E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.15E-007
Mackay model : 6.98E-007
Octanol/air (Koa) model: 1.68E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.2597 E-12 cm3/molecule-sec
Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.640 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
5.06E-007 (Junge-Pankow, Mackay avg)
1.68E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 244.8 L/kg (MCI method)
Log Koc: 2.389 (MCI method)
Koc : 229.2 L/kg (Kow method)
Log Koc: 2.360 (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 v3.00):
Log BCF from regression-based method = 1.458 (BCF = 28.74 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2465 days (HL = 0.5669 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.648 (BCF = 44.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.648 (BAF = 44.45)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 0.0015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.481 hours
Half-Life from Model Lake : 104.2 hours (4.34 days)
Removal In Wastewater Treatment:
Total removal: 39.98 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 2.91 percent
Total to Air: 37.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.7 4.68 1000
Water 28.1 360 1000
Soil 69.9 720 1000
Sediment 0.312 3.24e+003 0
Persistence Time: 239 hr