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CAS Num: 000110-02-1
SMILES : s1cccc1
CHEM : Thiophene
MOL FOR: C4 H4 S1
MOL WT : 84.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 1.81
Log Kow (Exper. database match) = 1.81
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 113.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 73.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.84E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -39.4 deg C
BP (exp database): 84.0 deg C
VP (exp database): 7.97E+01 mm Hg (1.06E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3654
log Kow used: 1.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3010 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3601.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.93E-003 atm-m3/mole (2.97E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.27E-03 atm-m3/mole (2.30E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.236E-003 atm-m3/mole (2.266E+002 Pa-m3/mole)
VP: 73.8 mm Hg (source: MPBPVP)
WS: 3.65E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (exp database)
Log Kaw used: -1.032 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7075
Biowin2 (Non-Linear Model) : 0.8598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0132 (weeks )
Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4947
Biowin6 (MITI Non-Linear Model): 0.6404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1785
BioHC Half-Life (days) : 15.0828
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.06E+004 Pa (79.7 mm Hg)
Log Koa (Koawin est ): 2.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.82E-010
Octanol/air (Koa) model: 1.71E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.02E-008
Mackay model : 2.26E-008
Octanol/air (Koa) model: 1.36E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5300 E-12 cm3/molecule-sec
Half-Life = 1.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.468 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.64E-008 (Junge-Pankow, Mackay avg)
1.36E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.99 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 37.2 L/kg (Kow method)
Log Koc: 1.570 (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 = 0.861 (BCF = 7.265 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4881 days (HL = 0.325 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.801 (BCF = 6.325)
Log BAF Arnot-Gobas method (upper trophic) = 0.801 (BAF = 6.325)
log Kow used: 1.81 (expkow database)
Volatilization from Water:
Henry LC: 0.00227 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.173 hours
Half-Life from Model Lake : 89.71 hours (3.738 days)
Removal In Wastewater Treatment:
Total removal: 48.54 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.24 percent
Total to Air: 47.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.8 26.9 1000
Water 43.7 360 1000
Soil 42.3 720 1000
Sediment 0.222 3.24e+003 0
Persistence Time: 151 hr