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CAS Number: 78503-09-0

SMILES : Cc1ncc(o1)C(=O)C


MOL FOR: C6 H7 N1 O2

MOL WT : 125.13

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 0.19

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

Boiling Pt (deg C): 184.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.783 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 104 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6.547e+004

log Kow used: 0.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5202e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.41E-008 atm-m3/mole (1.43E-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: 1.969E-006 atm-m3/mole (1.995E-001 Pa-m3/mole)

VP: 0.783 mm Hg (source: MPBPVP)

WS: 6.55E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.19 (KowWin est)

Log Kaw used: -6.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.429

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7495

Biowin2 (Non-Linear Model) : 0.7951

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8253 (weeks )

Biowin4 (Primary Survey Model) : 3.5765 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5077

Biowin6 (MITI Non-Linear Model): 0.5482

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1026

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): 94.9 Pa (0.712 mm Hg)

Log Koa (Koawin est ): 6.429

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

Mackay model : 3.16E-008

Octanol/air (Koa) model: 6.59E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.14E-006

Mackay model : 2.53E-006

Octanol/air (Koa) model: 5.27E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.9400 E-12 cm3/molecule-sec

Half-Life = 2.165 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.982 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.83E-006 (Junge-Pankow, Mackay avg)

5.27E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 45.64 L/kg (MCI method)

Log Koc: 1.659 (MCI method)

Koc : 16.82 L/kg (Kow method)

Log Koc: 1.226 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3757 days (HL = 0.0421 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.001 (BCF = 0.9975)

Log BAF Arnot-Gobas method (upper trophic) = -0.001 (BAF = 0.9975)

log Kow used: 0.19 (estimated)

Volatilization from Water:

Henry LC: 1.41E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.645E+004 hours (1935 days)

Half-Life from Model Lake : 5.068E+005 hours (2.112E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.247 52 1000

Water 22.9 360 1000

Soil 76.8 720 1000

Sediment 0.0852 3.24e+003 0

Persistence Time: 682 hr

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