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CAS Number: 88122-99-0
SMILES : n2c(nc(nc2Nc3ccc(C(=O)OCC(CCCC)CC)cc3)Nc4ccc(C(=O)OCC(CCCC)CC)cc4)Nc1
ccc(C(=O)OCC(CCCC)CC)cc1
CHEM : OCTYL TRIAZONE
MOL FOR: C48 H66 N6 O6
MOL WT : 823.10
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 17.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 874.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.67E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 7.56E-020 (Modified Grain method)
Subcooled liquid VP: 2.91E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.87E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.446e-014
log Kow used: 17.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.231e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Triazines
Melamines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.26E-018 atm-m3/mole (3.30E-013 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: 4.247E-008 atm-m3/mole (4.303E-003 Pa-m3/mole)
VP: 5.67E-022 mm Hg (source: MPBPVP)
WS: 1.45E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.05 (KowWin est)
Log Kaw used: -15.875 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 32.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5118
Biowin2 (Non-Linear Model) : 0.0866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0452 (months )
Biowin4 (Primary Survey Model) : 3.7716 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3713
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2435
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): 3.88E-016 Pa (2.91E-018 mm Hg)
Log Koa (Koawin est ): 32.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.73E+009
Octanol/air (Koa) model: 2.07E+020
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 = 175.5076 E-12 cm3/molecule-sec
Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.731 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 : 1E+010 L/kg (MCI method)
Log Koc: 11.942 (MCI method)
Koc : 1.142E+010 L/kg (Kow method)
Log Koc: 10.058 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.008E-003 L/mol-sec
Kb Half-Life at pH 8: 3.134 years
Kb Half-Life at pH 7: 31.338 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = 1.7066 days (HL = 50.89 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8941)
log Kow used: 17.05 (estimated)
Volatilization from Water:
Henry LC: 3.26E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.153E+014 hours (2.147E+013 days)
Half-Life from Model Lake : 5.621E+015 hours (2.342E+014 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 0.0384 1.46 1000
Water 13.4 1.44e+003 1000
Soil 86.5 2.88e+003 1000
Sediment 0.00192 1.3e+004 0
Persistence Time: 1.69e+003 hr