This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 86-95-3
SMILES : Oc(nc(c(c1O)ccc2)c2)c1
CHEM : 2(1H)-Quinolinone, 4-hydroxy-
MOL FOR: C9 H7 N1 O2
MOL WT : 161.16
------------------------------ 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) = 1.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.02E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000536 (Modified Grain method)
Subcooled liquid VP: 3.4E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00453 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1513
log Kow used: 1.93 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 26 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4333.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-015 atm-m3/mole (7.55E-010 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: 5.634E-010 atm-m3/mole (5.709E-005 Pa-m3/mole)
VP: 4.02E-006 mm Hg (source: MPBPVP)
WS: 1.51E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (KowWin est)
Log Kaw used: -12.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9024
Biowin2 (Non-Linear Model) : 0.9267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9558 (weeks )
Biowin4 (Primary Survey Model) : 3.6946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4022
Biowin6 (MITI Non-Linear Model): 0.3660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5204
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): 0.00453 Pa (3.4E-005 mm Hg)
Log Koa (Koawin est ): 14.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000662
Octanol/air (Koa) model: 68.5
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0233
Mackay model : 0.0503
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 136.7754 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.938 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0368 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2600 L/kg (MCI method)
Log Koc: 3.415 (MCI method)
Koc : 212 L/kg (Kow method)
Log Koc: 2.326 (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 = 0.942 (BCF = 8.747 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1258 days (HL = 0.007485 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.335 (BCF = 2.165)
Log BAF Arnot-Gobas method (upper trophic) = 0.335 (BAF = 2.165)
log Kow used: 1.93 (estimated)
Volatilization from Water:
Henry LC: 7.45E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.977E+010 hours (4.157E+009 days)
Half-Life from Model Lake : 1.088E+012 hours (4.535E+010 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 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 1.32e-007 1.88 1000
Water 15.9 360 1000
Soil 82.8 720 1000
Sediment 1.32 3.24e+003 0
Persistence Time: 791 hr