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CAS Num: 000096-54-8

SMILES : c1cn(C)cc1

CHEM : 1H-Pyrrole, 1-methyl-

MOL FOR: C5 H7 N1

MOL WT : 81.12

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.43):

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)

VP (Pa, 25 deg C) : 2.6E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 115 deg C

VP (exp database): 2.14E+01 mm Hg (2.85E+003 Pa) 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 v1.00):

Class(es) found:

Pyrazoles/Pyrroles

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.94E-004 atm-m3/mole (1.96E+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: 1.726E-004 atm-m3/mole (1.749E+001 Pa-m3/mole)

VP: 19.5 mm Hg (source: MPBPVP)

WS: 1.21E+004 mg/L (source: WSKOWWIN)

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-Pankow, Mackay avg)

4.02E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 128.3 L/kg (MCI method)

Log Koc: 2.108 (MCI method)

Koc : 11.21 L/kg (Kow method)

Log Koc: 1.050 (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 = 0.465 (BCF = 2.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0626 days (HL = 0.8658 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.410 (BCF = 2.571)

Log BAF Arnot-Gobas method (upper trophic) = 0.410 (BAF = 2.571)

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: 3.637 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 0.461 2.33 1000

Water 25.1 360 1000

Soil 74.3 720 1000

Sediment 0.173 3.24e+003 0

Persistence Time: 349 hr

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