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CAS Number: 59303-19-4

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

CHEM : 2-Thiophenecarboxylic acid,propyl ester

MOL FOR: C8 H10 O2 S1

MOL WT : 170.23

------------------------------ 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) = 2.63

Log Kow (Exper. database match) = 3.01

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

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

Boiling Pt (deg C): 243.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0264 (Modified Grain method)

VP (Pa, 25 deg C) : 3.52 (Modified Grain method)

Subcooled liquid VP: 0.0377 mm Hg (25 deg C, Mod-Grain method)

: 5.02 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 164.9

log Kow used: 3.01 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 919.77 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Thiophenes

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

Bond Method : 3.32E-005 atm-m3/mole (3.37E+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: 3.586E-005 atm-m3/mole (3.633E+000 Pa-m3/mole)

VP: 0.0264 mm Hg (source: MPBPVP)

WS: 165 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.01 (exp database)

Log Kaw used: -2.867 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.877

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8407

Biowin2 (Non-Linear Model) : 0.9907

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9632 (weeks )

Biowin4 (Primary Survey Model) : 3.8311 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6733

Biowin6 (MITI Non-Linear Model): 0.7852

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6941

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): 5.03 Pa (0.0377 mm Hg)

Log Koa (Koawin est ): 5.877

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

Mackay model : 5.97E-007

Octanol/air (Koa) model: 1.85E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.16E-005

Mackay model : 4.77E-005

Octanol/air (Koa) model: 1.48E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.2349 E-12 cm3/molecule-sec

Half-Life = 1.715 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.586 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.46E-005 (Junge-Pankow, Mackay avg)

1.48E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 122.4 L/kg (MCI method)

Log Koc: 2.088 (MCI method)

Koc : 334.5 L/kg (Kow method)

Log Koc: 2.524 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.653 (BCF = 44.98 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0735 days (HL = 0.08443 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.418 (BCF = 26.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.418 (BAF = 26.18)

log Kow used: 3.01 (expkow database)

Volatilization from Water:

Henry LC: 3.32E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 24.34 hours (1.014 days)

Half-Life from Model Lake : 374.9 hours (15.62 days)

Removal In Wastewater Treatment:

Total removal: 7.42 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.59 percent

Total to Air: 1.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.25 41.2 1000

Water 26 360 1000

Soil 70.5 720 1000

Sediment 0.174 3.24e+003 0

Persistence Time: 432 hr

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