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CAS Number: 2580-56-5
SMILES : c(ccc1Nc(ccc2C(=C(C=CC3=N(CL)(C)C)C=C3)c(ccc4N(C)C)cc4)c(ccc5)c2c5)cc
1
CHEM : Methanaminium, N-[4-[[4-(dimethylamino)phenyl][4-(phenylamino)-1-naph
thalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N
MOL FOR: C33 H32 CL1 N3
MOL WT : 506.10
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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 774.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 340.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.25E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 5.67E-017 (Modified Grain method)
Subcooled liquid VP: 1.66E-015 mm Hg (25 deg C, Mod-Grain method)
: 2.21E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.044
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4471e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-019 atm-m3/mole (3.71E-014 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: 2.711E-019 atm-m3/mole (2.747E-014 Pa-m3/mole)
VP: 4.25E-019 mm Hg (source: MPBPVP)
WS: 1.04 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -16.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.104
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1957
Biowin2 (Non-Linear Model) : 0.0015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7130 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7261 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.8956
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7799
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): 2.21E-013 Pa (1.66E-015 mm Hg)
Log Koa (Koawin est ): 20.104
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E+007
Octanol/air (Koa) model: 3.12E+007
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 = 640.8492 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.017 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.127 Min
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 : 2.588E+008 L/kg (MCI method)
Log Koc: 8.413 (MCI method)
Koc : 449.3 L/kg (Kow method)
Log Koc: 2.653 (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) = 0.2890 days (HL = 1.945 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.206 (BCF = 160.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.206 (BAF = 160.8)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 3.67E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.589E+015 hours (1.495E+014 days)
Half-Life from Model Lake : 3.915E+016 hours (1.631E+015 days)
Removal In Wastewater Treatment:
Total removal: 8.91 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 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 0.000293 0.148 1000
Water 0.617 4.32e+003 1000
Soil 46.2 8.64e+003 1000
Sediment 53.2 3.89e+004 0
Persistence Time: 1.28e+004 hr