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CAS Number: 102871-31-8
SMILES : CCCCCc1ccsc1
CHEM : 3-pentylthiophene
MOL FOR: C9 H14 S1
MOL WT : 154.27
------------------------------ 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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.13 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.71
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-002 atm-m3/mole (1.02E+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: 1.794E-003 atm-m3/mole (1.818E+002 Pa-m3/mole)
VP: 0.13 mm Hg (source: MPBPVP)
WS: 14.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -0.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8372
Biowin2 (Non-Linear Model) : 0.9623
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0817 (weeks )
Biowin4 (Primary Survey Model) : 3.8257 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3708
Biowin6 (MITI Non-Linear Model): 0.4051
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1087
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4163
BioHC Half-Life (days) : 26.0779
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 16.1 Pa (0.121 mm Hg)
Log Koa (Koawin est ): 4.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-007
Octanol/air (Koa) model: 1.25E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.72E-006
Mackay model : 1.49E-005
Octanol/air (Koa) model: 1E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9716 E-12 cm3/molecule-sec
Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.430 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.08E-005 (Junge-Pankow, Mackay avg)
1E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1482 L/kg (MCI method)
Log Koc: 3.171 (MCI method)
Koc : 5610 L/kg (Kow method)
Log Koc: 3.749 (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 = 2.521 (BCF = 331.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0319 days (HL = 1.076 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.575 (BCF = 376)
Log BAF Arnot-Gobas method (upper trophic) = 2.576 (BAF = 376.5)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 0.01 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.34 hours
Half-Life from Model Lake : 118.8 hours (4.949 days)
Removal In Wastewater Treatment:
Total removal: 85.31 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 32.29 percent
Total to Air: 52.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.26 8.86 1000
Water 26.9 360 1000
Soil 68.5 720 1000
Sediment 1.34 3.24e+003 0
Persistence Time: 231 hr