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CAS Number: 2199-43-1
SMILES : n1cccc1C(=O)OCC
CHEM : 1H-Pyrrole-2-carboxylic acid, ethyl ester
MOL FOR: C7 H9 N1 O2
MOL WT : 139.16
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.21
Log Kow (Exper. database match) = 1.73
Exper. Ref: YAMAGAMI,C ET AL. (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 234.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.051 (Modified Grain method)
VP (Pa, 25 deg C) : 6.8 (Modified Grain method)
Subcooled liquid VP: 0.0579 mm Hg (25 deg C, Mod-Grain method)
: 7.72 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2812
log Kow used: 1.73 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16367 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.76E-008 atm-m3/mole (7.86E-003 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: 3.321E-006 atm-m3/mole (3.365E-001 Pa-m3/mole)
VP: 0.051 mm Hg (source: MPBPVP)
WS: 2.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (exp database)
Log Kaw used: -5.499 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8555
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0319 (weeks )
Biowin4 (Primary Survey Model) : 3.8759 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7164
Biowin6 (MITI Non-Linear Model): 0.8537
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6681
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): 7.72 Pa (0.0579 mm Hg)
Log Koa (Koawin est ): 7.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-007
Octanol/air (Koa) model: 4.16E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.4E-005
Mackay model : 3.11E-005
Octanol/air (Koa) model: 0.000333
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.2209 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.448 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.26E-005 (Junge-Pankow, Mackay avg)
0.000333 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.18 L/kg (MCI method)
Log Koc: 1.827 (MCI method)
Koc : 65.53 L/kg (Kow method)
Log Koc: 1.816 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.808 (BCF = 6.434 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0543 days (HL = 0.08825 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.690 (BCF = 4.895)
Log BAF Arnot-Gobas method (upper trophic) = 0.690 (BAF = 4.895)
log Kow used: 1.73 (expkow database)
Volatilization from Water:
Henry LC: 7.76E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8902 hours (370.9 days)
Half-Life from Model Lake : 9.721E+004 hours (4050 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.47 6.9 1000
Water 26.6 360 1000
Soil 72.8 720 1000
Sediment 0.122 3.24e+003 0
Persistence Time: 500 hr