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CAS Number: 719-54-0
SMILES : c(ccc1C(=O)c2cc3)cc1N(c2cc3)C
CHEM : 9(10H)-ACRIDINONE, 10-METHYL-
MOL FOR: C14 H11 N1 O1
MOL WT : 209.25
------------------------------ 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) = 2.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 344.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 120.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.04E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00273 (Modified Grain method)
Subcooled liquid VP: 0.00018 mm Hg (25 deg C, Mod-Grain method)
: 0.0239 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 37.75
log Kow used: 2.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.388 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-008 atm-m3/mole (3.57E-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: 1.488E-007 atm-m3/mole (1.508E-002 Pa-m3/mole)
VP: 2.04E-005 mm Hg (source: MPBPVP)
WS: 37.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.23 (KowWin est)
Log Kaw used: -5.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.072
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4495
Biowin2 (Non-Linear Model) : 0.0667
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4595 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2356 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1887
Biowin6 (MITI Non-Linear Model): 0.0730
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4737
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): 0.024 Pa (0.00018 mm Hg)
Log Koa (Koawin est ): 8.072
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000125
Octanol/air (Koa) model: 2.9E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00449
Mackay model : 0.0099
Octanol/air (Koa) model: 0.00231
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.2648 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0072 (Junge-Pankow, Mackay avg)
0.00231 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 187.4 L/kg (MCI method)
Log Koc: 2.273 (MCI method)
Koc : 194.6 L/kg (Kow method)
Log Koc: 2.289 (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 = 0.555 (BCF = 3.587 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1301 days (HL = 0.07411 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.019 (BCF = 10.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.019 (BAF = 10.44)
log Kow used: 2.23 (estimated)
Volatilization from Water:
Henry LC: 3.52E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.406E+004 hours (1003 days)
Half-Life from Model Lake : 2.626E+005 hours (1.094E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.42 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 0.0512 1.28 1000
Water 20.4 900 1000
Soil 79.3 1.8e+003 1000
Sediment 0.227 8.1e+003 0
Persistence Time: 1.05e+003 hr