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CAS Number: 699-22-9
SMILES : c(cc1)cn1CCCCC
CHEM : 1H-PYRROLE, 1-PENTYL-
MOL FOR: C9 H15 N1
MOL WT : 137.23
------------------------------ 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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.78 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.468 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 62.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 109.4
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 125.99 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.01E-004 atm-m3/mole (6.09E+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: 7.724E-004 atm-m3/mole (7.827E+001 Pa-m3/mole)
VP: 0.468 mm Hg (source: MPBPVP)
WS: 109 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -1.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7906
Biowin2 (Non-Linear Model) : 0.9480
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1943 (weeks )
Biowin4 (Primary Survey Model) : 3.9188 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5348
Biowin6 (MITI Non-Linear Model): 0.6861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1610
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): 56.9 Pa (0.427 mm Hg)
Log Koa (Koawin est ): 5.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.27E-008
Octanol/air (Koa) model: 2.45E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.9E-006
Mackay model : 4.22E-006
Octanol/air (Koa) model: 1.96E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.2910 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.113 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.06E-006 (Junge-Pankow, Mackay avg)
1.96E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1482 L/kg (MCI method)
Log Koc: 3.171 (MCI method)
Koc : 874.5 L/kg (Kow method)
Log Koc: 2.942 (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 = 1.904 (BCF = 80.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5946 days (HL = 3.932 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.353 (BCF = 225.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.354 (BAF = 225.7)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 0.000601 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.337 hours
Half-Life from Model Lake : 123.7 hours (5.155 days)
Removal In Wastewater Treatment:
Total removal: 28.44 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 9.56 percent
Total to Air: 18.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.378 2.23 1000
Water 18 360 1000
Soil 80.8 720 1000
Sediment 0.897 3.24e+003 0
Persistence Time: 397 hr