SMILES : c1cn(C)cc1
CHEM : 1H-Pyrrole, 1-methyl-
CAS NUM: 000096-54-8
MOL FOR: C5 H7 N1
MOL WT : 81.12
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.43
Log Kow (Exper. database match) = 1.21
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 106.96 (Adapted Stein & Brown method)
Melting Pt (deg C): -53.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 19.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 115 deg C
VP (exp database): 2.14E+01 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.206e+004
log Kow used: 1.21 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10474 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.94E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.726E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.21 (exp database)
Log Kaw used: -2.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.311
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7089
Biowin2 (Non-Linear Model) : 0.8649
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0199 (weeks )
Biowin4 (Primary Survey Model) : 3.7307 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5041
Biowin6 (MITI Non-Linear Model): 0.6646
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
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): 2.85E+003 Pa (21.4 mm Hg)
Log Koa (Koawin est ): 3.311
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.05E-009
Octanol/air (Koa) model: 5.02E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.8E-008
Mackay model : 8.41E-008
Octanol/air (Koa) model: 4.02E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.1360 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.165 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 6.1E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 145.3
Log Koc: 2.162
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.232 (BCF = 1.705)
log Kow used: 1.21 (expkow database)
Volatilization from Water:
Henry LC: 0.000194 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.709 hours
Half-Life from Model Lake : 115.2 hours (4.8 days)
Removal In Wastewater Treatment:
Total removal: 10.37 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.69 percent
Total to Air: 8.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 2.33 1000
Water 48.5 360 1000
Soil 50.4 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 199 hr