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CAS Number: 71701-33-2
SMILES : O=C(c(c(C(=O)c1c(N)c(Oc(ccc(c2)C(CC(C)(C)C)(C)C)c2)cc3Nc(c(cc(c4)C)C)
c4C)ccc5)c5)c13
CHEM : 9,10-Anthracenedione, 1-amino-2- 4-(1,1,3,3-tetramethylbutyl)phenoxy
-4- (2,4,6-trimethylphenyl)amino -
MOL FOR: C37 H40 N2 O3
MOL WT : 560.74
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) = 12.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 712.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 311.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.6E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 6.13E-015 (Modified Grain method)
Subcooled liquid VP: 7.65E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.02E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.279e-009
log Kow used: 12.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6074e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.16E-017 atm-m3/mole (5.23E-012 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: 2.654E-008 atm-m3/mole (2.689E-003 Pa-m3/mole)
VP: 4.6E-017 mm Hg (source: MPBPVP)
WS: 1.28E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.00 (KowWin est)
Log Kaw used: -14.676 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.676
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0452
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9382 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3422 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4393
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.5307
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): 1.02E-011 Pa (7.65E-014 mm Hg)
Log Koa (Koawin est ): 26.676
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.94E+005
Octanol/air (Koa) model: 1.16E+014
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 = 202.6575 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.633 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 : 1.459E+008 L/kg (MCI method)
Log Koc: 8.164 (MCI method)
Koc : 2.987E+008 L/kg (Kow method)
Log Koc: 8.475 (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 = 1.090 (BCF = 12.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5493 days (HL = 35.43 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.9586)
Log BAF Arnot-Gobas method (upper trophic) = 1.789 (BAF = 61.5)
log Kow used: 12.00 (estimated)
Volatilization from Water:
Henry LC: 5.16E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.687E+013 hours (1.12E+012 days)
Half-Life from Model Lake : 2.931E+014 hours (1.221E+013 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.002 1.27 1000
Water 4.14 4.32e+003 1000
Soil 94.3 8.64e+003 1000
Sediment 1.56 3.89e+004 0
Persistence Time: 7.38e+003 hr