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CAS Num: 001072-83-9

SMILES : O=C(c(ncc1)c1)C

CHEM : Ethanone, 1-(1H-pyrrol-2-yl)-

MOL FOR: C6 H7 N1 O1

MOL WT : 109.13

------------------------------ 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) = 0.56

Log Kow (Exper. database match) = 0.93

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 210.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0289 (Modified Grain method)

VP (Pa, 25 deg C) : 3.85 (Modified Grain method)

MP (exp database): 90 deg C

BP (exp database): 220 deg C

Subcooled liquid VP: 0.122 mm Hg (25 deg C, Mod-Grain method)

: 16.3 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.759e+004

log Kow used: 0.93 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 88148 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.65E-008 atm-m3/mole (1.67E-003 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: 2.359E-007 atm-m3/mole (2.390E-002 Pa-m3/mole)

VP: 0.0289 mm Hg (source: MPBPVP)

WS: 1.76E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.93 (exp database)

Log Kaw used: -6.171 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.101

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7024

Biowin2 (Non-Linear Model) : 0.7323

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9355 (weeks )

Biowin4 (Primary Survey Model) : 3.6681 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5303

Biowin6 (MITI Non-Linear Model): 0.6430

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0783

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): 16.3 Pa (0.122 mm Hg)

Log Koa (Koawin est ): 7.101

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.84E-007

Octanol/air (Koa) model: 3.1E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.66E-006

Mackay model : 1.48E-005

Octanol/air (Koa) model: 0.000248

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 100.3770 E-12 cm3/molecule-sec

Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.279 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.07E-005 (Junge-Pankow, Mackay avg)

0.000248 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 28.45 L/kg (MCI method)

Log Koc: 1.454 (MCI method)

Koc : 43.16 L/kg (Kow method)

Log Koc: 1.635 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6669 days (HL = 0.2153 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.231 (BCF = 1.702)

Log BAF Arnot-Gobas method (upper trophic) = 0.231 (BAF = 1.702)

log Kow used: 0.93 (expkow database)

Volatilization from Water:

Henry LC: 1.65E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.707E+004 hours (1545 days)

Half-Life from Model Lake : 4.045E+005 hours (1.685E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.154 2.56 1000

Water 29.3 360 1000

Soil 70.4 720 1000

Sediment 0.0886 3.24e+003 0

Persistence Time: 508 hr

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