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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

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