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CAS Number: 1551-06-0
SMILES : n(cc1)c(c1)CC
CHEM : 1H-PYRROLE, 2-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
Log Kow (Exper. database match) = 1.59
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 170.51 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 277 (Mean VP of Antoine & Grain methods)
BP (exp database): 164 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5295
log Kow used: 1.59 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2229.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-005 atm-m3/mole (1.35E+000 Pa-m3/mole)
Group Method: 1.65E-005 atm-m3/mole (1.68E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.918E-005 atm-m3/mole (4.983E+000 Pa-m3/mole)
VP: 2.08 mm Hg (source: MPBPVP)
WS: 5.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (exp database)
Log Kaw used: -3.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.855
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7569
Biowin2 (Non-Linear Model) : 0.9033
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9141 (weeks )
Biowin4 (Primary Survey Model) : 3.6419 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3985
Biowin6 (MITI Non-Linear Model): 0.5085
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3484
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 252 Pa (1.89 mm Hg)
Log Koa (Koawin est ): 4.855
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.19E-008
Octanol/air (Koa) model: 1.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.3E-007
Mackay model : 9.52E-007
Octanol/air (Koa) model: 1.41E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.91E-007 (Junge-Pankow, Mackay avg)
1.41E-006 (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 : 23.96 L/kg (Kow method)
Log Koc: 1.380 (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 = 0.716 (BCF = 5.201 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4066 days (HL = 0.3921 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.674 (BCF = 4.715)
Log BAF Arnot-Gobas method (upper trophic) = 0.674 (BAF = 4.715)
log Kow used: 1.59 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 35.61 hours (1.484 days)
Half-Life from Model Lake : 470.2 hours (19.59 days)
Removal In Wastewater Treatment:
Total removal: 2.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.147 1.28 1000
Water 25.5 360 1000
Soil 74.1 720 1000
Sediment 0.284 3.24e+003 0
Persistence Time: 441 hr