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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

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