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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