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CAS Number: 43119-47-7
SMILES : O=C(c3cccnc3)Oc1c(c2c(c(c1C)C)OC(CC2)(CCCC(CCCC(CCCC(C)C)C)C)C)C
CHEM : 3-Pyridinecarboxylic acid, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-
trimethyltridecyl)-2H-1-benzopyran-6-yl ester, [2R
MOL FOR: C35 H53 N1 O3
MOL WT : 535.82
------------------------------ 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) = 12.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 571.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.18E-010 (Modified Grain method)
Subcooled liquid VP: 4.09E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.45E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.516e-009
log Kow used: 12.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3582e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-007 atm-m3/mole (1.08E-002 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: 1.358E-004 atm-m3/mole (1.376E+001 Pa-m3/mole)
VP: 1.64E-012 mm Hg (source: MPBPVP)
WS: 8.52E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.52 (KowWin est)
Log Kaw used: -5.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.879
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6787
Biowin2 (Non-Linear Model) : 0.6626
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3715 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9345 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1072
Biowin6 (MITI Non-Linear Model): 0.0170
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9076
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): 5.45E-008 Pa (4.09E-010 mm Hg)
Log Koa (Koawin est ): 17.879
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 55
Octanol/air (Koa) model: 1.86E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 191.4097 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.671 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 : 9.154E+007 L/kg (MCI method)
Log Koc: 7.962 (MCI method)
Koc : 1.04E+008 L/kg (Kow method)
Log Koc: 8.017 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.686E-002 L/mol-sec
Kb Half-Life at pH 8: 104.372 days
Kb Half-Life at pH 7: 2.858 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.418 (BCF = 26.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1224 days (HL = 13.26 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9007)
Log BAF Arnot-Gobas method (upper trophic) = 0.439 (BAF = 2.75)
log Kow used: 12.52 (estimated)
Volatilization from Water:
Henry LC: 1.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.267E+004 hours (527.8 days)
Half-Life from Model Lake : 1.384E+005 hours (5766 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 0.0128 1.34 1000
Water 6.19 4.32e+003 1000
Soil 93.4 8.64e+003 1000
Sediment 0.443 3.89e+004 0
Persistence Time: 4.66e+003 hr