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CAS Number: 62429-57-6
SMILES : CC(=CCCc1cscc1)C
CHEM : 3-(4-methyl-3-pentenyl)thiophene
MOL FOR: C10 H14 S1
MOL WT : 166.28
------------------------------ 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) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0481 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.42 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.746
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.938 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.38E-002 atm-m3/mole (1.40E+003 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: 1.560E-003 atm-m3/mole (1.581E+002 Pa-m3/mole)
VP: 0.0481 mm Hg (source: MPBPVP)
WS: 6.75 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -0.249 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.909
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7231
Biowin2 (Non-Linear Model) : 0.7729
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7569 (weeks )
Biowin4 (Primary Survey Model) : 3.5393 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2428
Biowin6 (MITI Non-Linear Model): 0.1762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2213
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1800
BioHC Half-Life (days) : 15.1340
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.15 Pa (0.0461 mm Hg)
Log Koa (Koawin est ): 4.909
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.88E-007
Octanol/air (Koa) model: 1.99E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.76E-005
Mackay model : 3.9E-005
Octanol/air (Koa) model: 1.59E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 113.1503 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.134 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.83E-005 (Junge-Pankow, Mackay avg)
1.59E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2271 L/kg (MCI method)
Log Koc: 3.356 (MCI method)
Koc : 1.107E+004 L/kg (Kow method)
Log Koc: 4.044 (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 = 2.740 (BCF = 549.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3647 days (HL = 2.316 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.900 (BCF = 794.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.906 (BAF = 804.5)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 0.0138 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.371 hours
Half-Life from Model Lake : 123.1 hours (5.128 days)
Removal In Wastewater Treatment:
Total removal: 90.30 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 45.32 percent
Total to Air: 44.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.2 0.499 1000
Water 26.5 360 1000
Soil 71.4 720 1000
Sediment 1.94 3.24e+003 0
Persistence Time: 234 hr