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CAS Number: 603-50-9
SMILES : O=C(Oc(ccc(c1)C(c(ccc(OC(=O)C)c2)c2)c(nccc3)c3)c1)C
CHEM : Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester)
MOL FOR: C22 H19 N1 O4
MOL WT : 361.40
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 446.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.8E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.39E-006 (Modified Grain method)
MP (exp database): 133.5 deg C
Subcooled liquid VP: 5.89E-007 mm Hg (25 deg C, Mod-Grain method)
: 7.85E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 139.2
log Kow used: 3.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.617 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.34E-012 atm-m3/mole (7.44E-007 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: 1.640E-010 atm-m3/mole (1.661E-005 Pa-m3/mole)
VP: 4.8E-008 mm Hg (source: MPBPVP)
WS: 139 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.37 (KowWin est)
Log Kaw used: -9.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.893
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8240
Biowin2 (Non-Linear Model) : 0.9931
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3919 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6970 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3806
Biowin6 (MITI Non-Linear Model): 0.1503
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4352
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): 7.85E-005 Pa (5.89E-007 mm Hg)
Log Koa (Koawin est ): 12.893
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0382
Octanol/air (Koa) model: 1.92
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.58
Mackay model : 0.753
Octanol/air (Koa) model: 0.994
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.6978 E-12 cm3/molecule-sec
Half-Life = 1.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.235 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.667 (Junge-Pankow, Mackay avg)
0.994 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.074E+004 L/kg (MCI method)
Log Koc: 4.488 (MCI method)
Koc : 682.9 L/kg (Kow method)
Log Koc: 2.834 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.262E+000 L/mol-sec
Kb Half-Life at pH 8: 3.547 days
Kb Half-Life at pH 7: 35.469 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.892 (BCF = 77.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3043 days (HL = 0.04962 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.295 (BCF = 19.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.295 (BAF = 19.72)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 7.34E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.516E+008 hours (6.318E+006 days)
Half-Life from Model Lake : 1.654E+009 hours (6.893E+007 days)
Removal In Wastewater Treatment:
Total removal: 10.40 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.23 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 8.34e-005 26.5 1000
Water 8.71 900 1000
Soil 76.1 1.8e+003 1000
Sediment 15.2 8.1e+003 0
Persistence Time: 2.16e+003 hr