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CAS Number: 6940-57-4
SMILES : Cc1cccc(n1)C(=O)C
CHEM :
MOL FOR: C8 H9 N1 O1
MOL WT : 135.17
------------------------------ 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) = 1.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 218.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.113 (Modified Grain method)
VP (Pa, 25 deg C) : 15.1 (Modified Grain method)
Subcooled liquid VP: 0.13 mm Hg (25 deg C, Mod-Grain method)
: 17.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.151e+004
log Kow used: 1.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.7667e+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 : 1.42E-008 atm-m3/mole (1.44E-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: 1.746E-006 atm-m3/mole (1.769E-001 Pa-m3/mole)
VP: 0.113 mm Hg (source: MPBPVP)
WS: 1.15E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.03 (KowWin est)
Log Kaw used: -6.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.266
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5901
Biowin2 (Non-Linear Model) : 0.3954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5890 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5432 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4608
Biowin6 (MITI Non-Linear Model): 0.4217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3476
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 17.3 Pa (0.13 mm Hg)
Log Koa (Koawin est ): 7.266
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.73E-007
Octanol/air (Koa) model: 4.53E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.25E-006
Mackay model : 1.38E-005
Octanol/air (Koa) model: 0.000362
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6515 E-12 cm3/molecule-sec
Half-Life = 16.418 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1E-005 (Junge-Pankow, Mackay avg)
0.000362 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 40.93 L/kg (MCI method)
Log Koc: 1.612 (MCI method)
Koc : 73.59 L/kg (Kow method)
Log Koc: 1.867 (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 = -0.237 (BCF = 0.5795 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5134 days (HL = 0.03066 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.176 (BCF = 1.499)
Log BAF Arnot-Gobas method (upper trophic) = 0.176 (BAF = 1.499)
log Kow used: 1.03 (estimated)
Volatilization from Water:
Henry LC: 1.42E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.794E+004 hours (1997 days)
Half-Life from Model Lake : 5.231E+005 hours (2.179E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.132 394 1000
Water 23.4 900 1000
Soil 76.4 1.8e+003 1000
Sediment 0.09 8.1e+003 0
Persistence Time: 1.38e+003 hr