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CAS Number: 6706-82-7
SMILES : Oc(ccc(c1)C(CCCC2)C2)c1N=Nc(c(cc(c3)C(c(ccc(N=Nc(c(O)ccc4C(CCCC5)C5)c
4)c6C)c6)(CCCC7)C7)C)c3
CHEM : Phenol, 2,2'- cyclohexylidenebis (2-methyl-4,1-phenylene)azo bis 4-c
yclohexyl-
MOL FOR: C44 H52 N4 O2
MOL WT : 668.93
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) = 17.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 810.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.46E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 4.61E-021 (Modified Grain method)
Subcooled liquid VP: 1.77E-019 mm Hg (25 deg C, Mod-Grain method)
: 2.36E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.166e-013
log Kow used: 17.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6893e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.45E-016 atm-m3/mole (3.50E-011 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: 2.612E-010 atm-m3/mole (2.646E-005 Pa-m3/mole)
VP: 3.46E-023 mm Hg (source: MPBPVP)
WS: 1.17E-013 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.37 (KowWin est)
Log Kaw used: -13.851 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2118
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.7214 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4289 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7157
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.1883
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): 2.36E-017 Pa (1.77E-019 mm Hg)
Log Koa (Koawin est ): 31.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E+011
Octanol/air (Koa) model: 4.08E+018
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 = 68.2915 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.879 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1E+010 L/kg (MCI method)
Log Koc: 11.827 (MCI method)
Koc : 5.355E+011 L/kg (Kow method)
Log Koc: 11.729 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.3832 days (HL = 2416 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.042 (BAF = 0.9081)
log Kow used: 17.37 (estimated)
Volatilization from Water:
Henry LC: 3.45E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.389E+012 hours (1.829E+011 days)
Half-Life from Model Lake : 4.788E+013 hours (1.995E+012 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 0.0301 3.76 1000
Water 5.9 4.32e+003 1000
Soil 94.1 8.64e+003 1000
Sediment 0.000653 3.89e+004 0
Persistence Time: 4.94e+003 hr