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CAS Number: 2591-98-2
SMILES : c1ccc2c(c1)c(cn2)CC=O
CHEM :
MOL FOR: C10 H9 N1 O1
MOL WT : 159.19
------------------------------ 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) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000166 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0221 (Modified Grain method)
Subcooled liquid VP: 0.000668 mm Hg (25 deg C, Mod-Grain method)
: 0.089 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2948
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1769 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.00E-010 atm-m3/mole (9.12E-005 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: 1.179E-008 atm-m3/mole (1.195E-003 Pa-m3/mole)
VP: 0.000166 mm Hg (source: MPBPVP)
WS: 2.95E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -7.434 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.034
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0111
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7949 (weeks )
Biowin4 (Primary Survey Model) : 3.7462 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6353
Biowin6 (MITI Non-Linear Model): 0.7595
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3597
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): 0.0891 Pa (0.000668 mm Hg)
Log Koa (Koawin est ): 9.034
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.37E-005
Octanol/air (Koa) model: 0.000265
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00122
Mackay model : 0.00269
Octanol/air (Koa) model: 0.0208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 221.4604 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.580 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00195 (Junge-Pankow, Mackay avg)
0.0208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 119.8 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 38.09 L/kg (Kow method)
Log Koc: 1.581 (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 = 0.725 (BCF = 5.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6103 days (HL = 0.2453 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.668 (BCF = 4.651)
Log BAF Arnot-Gobas method (upper trophic) = 0.668 (BAF = 4.651)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 9E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.208E+005 hours (3.42E+004 days)
Half-Life from Model Lake : 8.954E+006 hours (3.731E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 0.0144 1.16 1000
Water 19.9 360 1000
Soil 80 720 1000
Sediment 0.131 3.24e+003 0
Persistence Time: 695 hr