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CAS Number: 617-92-5
SMILES : c(cc1)cn1CC
CHEM : 1H-PYRROLE, 1-ETHYL-
MOL FOR: C6 H9 N1
MOL WT : 95.15
------------------------------ 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) = 1.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 130.27 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 10.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.36E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 129.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2783
log Kow used: 1.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3567.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.57E-004 atm-m3/mole (2.60E+001 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: 4.589E-004 atm-m3/mole (4.649E+001 Pa-m3/mole)
VP: 10.2 mm Hg (source: MPBPVP)
WS: 2.78E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.92 (KowWin est)
Log Kaw used: -1.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7022
Biowin2 (Non-Linear Model) : 0.8399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9889 (weeks )
Biowin4 (Primary Survey Model) : 3.7105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5118
Biowin6 (MITI Non-Linear Model): 0.6701
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4008
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): 1.26E+003 Pa (9.48 mm Hg)
Log Koa (Koawin est ): 3.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E-009
Octanol/air (Koa) model: 1.95E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.57E-008
Mackay model : 1.9E-007
Octanol/air (Koa) model: 1.56E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.1013 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.155 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.38E-007 (Junge-Pankow, Mackay avg)
1.56E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 244.8 L/kg (MCI method)
Log Koc: 2.389 (MCI method)
Koc : 46.34 L/kg (Kow method)
Log Koc: 1.666 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.932 (BCF = 8.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1430 days (HL = 1.39 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.975 (BCF = 9.449)
Log BAF Arnot-Gobas method (upper trophic) = 0.975 (BAF = 9.449)
log Kow used: 1.92 (estimated)
Volatilization from Water:
Henry LC: 0.000257 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.218 hours
Half-Life from Model Lake : 116.9 hours (4.871 days)
Removal In Wastewater Treatment:
Total removal: 12.76 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 10.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.429 2.31 1000
Water 22.4 360 1000
Soil 77 720 1000
Sediment 0.249 3.24e+003 0
Persistence Time: 367 hr