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CAS Number: 6424-77-7
SMILES : O=C(N(C(=O)c(c1c(c(c(c(c(c(C(=O)N(C2(=O))c(ccc(OC)c3)c3)c4)c2cc5)c56)
c4)cc7)c6c8)c8)c(ccc(OC)c9)c9)c17
CHEM : Anthra 2,1,9-def:6,5,10-d'e'f' diisoquinoline-1,3,8,10(2H,9H)-tetrone
, 2,9-bis(4-methoxyphenyl)-
MOL FOR: C38 H22 N2 O6
MOL WT : 602.61
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1005.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 1.55E-023 (Modified Grain method)
Subcooled liquid VP: 5.94E-022 mm Hg (25 deg C, Mod-Grain method)
: 7.92E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003322
log Kow used: 5.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0261e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.71E-022 atm-m3/mole (1.73E-017 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: 2.769E-022 atm-m3/mole (2.805E-017 Pa-m3/mole)
VP: 1.16E-025 mm Hg (source: MPBPVP)
WS: 0.000332 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.34 (KowWin est)
Log Kaw used: -20.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.495
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0672
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9519 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4303 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5578
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4939
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): 7.92E-020 Pa (5.94E-022 mm Hg)
Log Koa (Koawin est ): 25.495
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E+013
Octanol/air (Koa) model: 7.67E+012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.5394 E-12 cm3/molecule-sec
Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.070 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.647E+006 L/kg (MCI method)
Log Koc: 6.667 (MCI method)
Koc : 3082 L/kg (Kow method)
Log Koc: 3.489 (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 = 3.188 (BCF = 1542 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6708 days (HL = 4.686 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.223 (BCF = 1670)
Log BAF Arnot-Gobas method (upper trophic) = 3.309 (BAF = 2036)
log Kow used: 5.34 (estimated)
Volatilization from Water:
Henry LC: 1.71E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.405E+018 hours (3.502E+017 days)
Half-Life from Model Lake : 9.169E+019 hours (3.82E+018 days)
Removal In Wastewater Treatment:
Total removal: 85.90 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.17 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 0.0223 8.14 1000
Water 0.733 4.32e+003 1000
Soil 43.9 8.64e+003 1000
Sediment 55.3 3.89e+004 0
Persistence Time: 1.16e+004 hr