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CAS Number: 79-57-2
SMILES : O=C(N)C(=C(O)C(N(C)C)C(C1(O)C(O)=C(C2C(O)(c(c3c(O)cc4)c4)C)C3(=O))C2O
)C1(=O)
CHEM : 2-Naphthacenecarboxamide, 4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octa
hydro-3,5,6,10,12,12a-hexahydroxy-6-methyl-1,11-di
MOL FOR: C22 H24 N2 O9
MOL WT : 460.44
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) = -2.87
Log Kow (Exper. database match) = -0.90
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 781.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 344.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.05E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 1.21E-020 (Modified Grain method)
MP (exp database): 184.5 deg C
Subcooled liquid VP: 4.19E-021 mm Hg (25 deg C, Mod-Grain method)
: 5.58E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1399
log Kow used: -0.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 313 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Phenols
Vinyl/Allyl Ketones
Benzyl Alcohols
Acrylamides
Vinyl/Allyl Alcohols
Amides
a-,b-Ketone alcohol
Phenol Amines
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-025 atm-m3/mole (1.73E-020 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: 3.919E-026 atm-m3/mole (3.971E-021 Pa-m3/mole)
VP: 9.05E-023 mm Hg (source: MPBPVP)
WS: 1.4E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.90 (exp database)
Log Kaw used: -23.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.258
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7710
Biowin2 (Non-Linear Model) : 0.0410
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9397 (months )
Biowin4 (Primary Survey Model) : 3.1776 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3781
Biowin6 (MITI Non-Linear Model): 0.0077
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1471
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): 5.59E-019 Pa (4.19E-021 mm Hg)
Log Koa (Koawin est ): 22.258
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.37E+012
Octanol/air (Koa) model: 4.45E+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 = 264.9478 E-12 cm3/molecule-sec
Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.067 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Reaction With Nitrate Radicals May Be Important!
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 : 73.65 L/kg (MCI method)
Log Koc: 1.867 (MCI method)
Koc : 1.24 L/kg (Kow method)
Log Koc: 0.093 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.7648 days (HL = 1.719e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8954)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8954)
log Kow used: -0.90 (expkow database)
Volatilization from Water:
Henry LC: 1.7E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.39E+021 hours (3.079E+020 days)
Half-Life from Model Lake : 8.062E+022 hours (3.359E+021 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 7.5e-006 0.897 1000
Water 18.2 1.44e+003 1000
Soil 81.7 2.88e+003 1000
Sediment 0.102 1.3e+004 0
Persistence Time: 2.14e+003 hr