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CAS Number: 5380-42-7

SMILES : s1c(C(=O)OC)ccc1

CHEM : 2-Thiophenecarboxylic acid,methyl ester

MOL FOR: C6 H6 O2 S1

MOL WT : 142.17

------------------------------ 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) = 1.65

Log Kow (Exper. database match) = 1.83

Exper. Ref: YAMAGAMI,C & MASAKI,Y (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 205.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.271 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 36.1 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2244

log Kow used: 1.83 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9109.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Thiophenes

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.89E-005 atm-m3/mole (1.91E+000 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: 2.259E-005 atm-m3/mole (2.289E+000 Pa-m3/mole)

VP: 0.271 mm Hg (source: MPBPVP)

WS: 2.24E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.83 (exp database)

Log Kaw used: -3.112 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.942

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8540

Biowin2 (Non-Linear Model) : 0.9938

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0252 (weeks )

Biowin4 (Primary Survey Model) : 3.8716 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6580

Biowin6 (MITI Non-Linear Model): 0.7768

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6421

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 33.2 Pa (0.249 mm Hg)

Log Koa (Koawin est ): 4.942

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 9.04E-008

Octanol/air (Koa) model: 2.15E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.26E-006

Mackay model : 7.23E-006

Octanol/air (Koa) model: 1.72E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.2794 E-12 cm3/molecule-sec

Half-Life = 3.262 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 39.139 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.25E-006 (Junge-Pankow, Mackay avg)

1.72E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 36.86 L/kg (MCI method)

Log Koc: 1.567 (MCI method)

Koc : 74.43 L/kg (Kow method)

Log Koc: 1.872 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.874 (BCF = 7.489 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4126 days (HL = 0.03867 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.640 (BCF = 4.364)

Log BAF Arnot-Gobas method (upper trophic) = 0.640 (BAF = 4.364)

log Kow used: 1.83 (expkow database)

Volatilization from Water:

Henry LC: 1.89E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 38.15 hours (1.59 days)

Half-Life from Model Lake : 516.2 hours (21.51 days)

Removal In Wastewater Treatment:

Total removal: 3.13 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.00 percent

Total to Air: 1.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.8 78.3 1000

Water 31.2 360 1000

Soil 63.9 720 1000

Sediment 0.105 3.24e+003 0

Persistence Time: 411 hr

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