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CAS Number: 260-94-6
SMILES : n(c(c(ccc1)cc2cccc3)c1)c23
CHEM : Acridine
MOL FOR: C13 H9 N1
MOL WT : 179.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.32
Log Kow (Exper. database match) = 3.40
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.59E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00345 (Modified Grain method)
MP (exp database): 108 deg C
BP (exp database): 345.5 deg C
VP (exp database): 1.35E-04 mm Hg (1.80E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.000894 mm Hg (25 deg C, exp database VP )
: 0.119 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.383
log Kow used: 3.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 38.4 mg/L (25 deg C)
Exper. Ref: BANWART,WL ET AL. (1982)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 176.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-008 atm-m3/mole (6.81E-003 Pa-m3/mole)
Group Method: 3.97E-007 atm-m3/mole (4.02E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.135E-006 atm-m3/mole (1.150E-001 Pa-m3/mole)
VP: 2.59E-005 mm Hg (source: MPBPVP)
WS: 5.38 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (exp database)
Log Kaw used: -5.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.961
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6622
Biowin2 (Non-Linear Model) : 0.6139
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8031 (weeks )
Biowin4 (Primary Survey Model) : 3.5892 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2529
Biowin6 (MITI Non-Linear Model): 0.1726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0228
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): 0.119 Pa (0.000894 mm Hg)
Log Koa (Koawin est ): 8.961
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.52E-005
Octanol/air (Koa) model: 0.000224
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000908
Mackay model : 0.00201
Octanol/air (Koa) model: 0.0176
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4998 E-12 cm3/molecule-sec
Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.667 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00146 (Junge-Pankow, Mackay avg)
0.0176 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.636E+004 L/kg (MCI method)
Log Koc: 4.214 (MCI method)
Koc : 892.2 L/kg (Kow method)
Log Koc: 2.950 (Kow method)
Experimental Log Koc: 4.18 (database)
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 = 1.910 (BCF = 81.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2879 days (HL = 0.5154 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.075 (BCF = 118.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.075 (BAF = 119)
log Kow used: 3.40 (expkow database)
Volatilization from Water:
Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1976 hours (82.32 days)
Half-Life from Model Lake : 2.167E+004 hours (902.7 days)
Removal In Wastewater Treatment:
Total removal: 10.97 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.679 9.33 1000
Water 20.7 360 1000
Soil 68.8 720 1000
Sediment 9.9 3.24e+003 0
Persistence Time: 537 hr