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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