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CAS Num: 000554-14-3
SMILES : c1c(C)scc1
CHEM : Thiophene, 2-methyl-
MOL FOR: C5 H6 S1
MOL WT : 98.16
------------------------------ 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) = 2.36
Log Kow (Exper. database match) = 2.33
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 136.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 21.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.89E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -63.4 deg C
BP (exp database): 112.6 deg C
VP (exp database): 2.49E+01 mm Hg (3.32E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1212
log Kow used: 2.33 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1253.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.23E-003 atm-m3/mole (3.27E+002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.41E-03 atm-m3/mole (2.44E+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: 2.312E-003 atm-m3/mole (2.343E+002 Pa-m3/mole)
VP: 21.7 mm Hg (source: MPBPVP)
WS: 1.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (exp database)
Log Kaw used: -1.006 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.336
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7555
Biowin2 (Non-Linear Model) : 0.8995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9074 (weeks )
Biowin4 (Primary Survey Model) : 3.6376 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4862
Biowin6 (MITI Non-Linear Model): 0.5889
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1780
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1365
BioHC Half-Life (days) : 13.6942
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.32E+003 Pa (24.9 mm Hg)
Log Koa (Koawin est ): 3.336
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E-010
Octanol/air (Koa) model: 5.32E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.26E-008
Mackay model : 7.23E-008
Octanol/air (Koa) model: 4.26E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.0150 E-12 cm3/molecule-sec
Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.131 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.25E-008 (Junge-Pankow, Mackay avg)
4.26E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128.3 L/kg (MCI method)
Log Koc: 2.108 (MCI method)
Koc : 105.1 L/kg (Kow method)
Log Koc: 2.022 (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 = 1.204 (BCF = 16.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5397 days (HL = 0.2886 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.276 (BCF = 18.86)
Log BAF Arnot-Gobas method (upper trophic) = 1.276 (BAF = 18.86)
log Kow used: 2.33 (expkow database)
Volatilization from Water:
Henry LC: 0.00241 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.252 hours
Half-Life from Model Lake : 96.73 hours (4.03 days)
Removal In Wastewater Treatment:
Total removal: 50.14 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.69 percent
Total to Air: 48.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.87 10.3 1000
Water 40.9 360 1000
Soil 52.9 720 1000
Sediment 0.283 3.24e+003 0
Persistence Time: 160 hr