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CAS Number: 67674-26-4
SMILES : O=C(c(c(C(=O)c1c(NCCO)ccc2NCCCO)ccc3)c3)c12
CHEM : 9,10-Anthracenedione, 1- (2-hydroxyethyl)amino -4- (3-hydroxypropyl)a
mino -
MOL FOR: C19 H20 N2 O4
MOL WT : 340.38
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 551.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 236.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.78E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 9.05E-013 (Modified Grain method)
Subcooled liquid VP: 1.31E-012 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.007
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 161.02 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.99E-021 atm-m3/mole (6.07E-016 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: 3.015E-015 atm-m3/mole (3.055E-010 Pa-m3/mole)
VP: 6.78E-015 mm Hg (source: MPBPVP)
WS: 1.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: -18.611 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.821
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4491
Biowin2 (Non-Linear Model) : 0.0133
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4521 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3543 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2383
Biowin6 (MITI Non-Linear Model): 0.0388
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6804
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): 1.75E-010 Pa (1.31E-012 mm Hg)
Log Koa (Koawin est ): 21.821
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E+004
Octanol/air (Koa) model: 1.63E+009
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 = 58.7055 E-12 cm3/molecule-sec
Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.186 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 : 76.93 L/kg (MCI method)
Log Koc: 1.886 (MCI method)
Koc : 490.7 L/kg (Kow method)
Log Koc: 2.691 (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 = 0.941 (BCF = 8.73 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9225 days (HL = 0.01195 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.3)
Log BAF Arnot-Gobas method (upper trophic) = 0.799 (BAF = 6.3)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 5.99E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.803E+017 hours (7.514E+015 days)
Half-Life from Model Lake : 1.967E+018 hours (8.197E+016 days)
Removal In Wastewater Treatment:
Total removal: 7.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.79 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 5.61e-008 4.37 1000
Water 18.7 900 1000
Soil 81.2 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 1.55e+003 hr