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CAS Num: 068527-78-6
SMILES : O=C(OC)c(cccc1)c1N=CC(=Cc(cccc2)c2)CCCCC
CHEM : Benzoic acid, 2-[[2-(phenylmethylene)heptylidene]amino]-, methyl este
r
MOL FOR: C22 H25 N1 O2
MOL WT : 335.45
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 430.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 144.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.53E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.27E-005 (Modified Grain method)
Subcooled liquid VP: 1.53E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000204 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.03063
log Kow used: 6.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11464 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Schiff Bases
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.25E-006 atm-m3/mole (2.28E-001 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: 1.373E-006 atm-m3/mole (1.391E-001 Pa-m3/mole)
VP: 9.53E-008 mm Hg (source: MPBPVP)
WS: 0.0306 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.32 (KowWin est)
Log Kaw used: -4.036 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.356
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9985
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9184 (weeks )
Biowin4 (Primary Survey Model) : 3.8667 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2859
Biowin6 (MITI Non-Linear Model): 0.1251
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2450
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): 0.000204 Pa (1.53E-006 mm Hg)
Log Koa (Koawin est ): 10.356
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0147
Octanol/air (Koa) model: 0.00557
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.347
Mackay model : 0.541
Octanol/air (Koa) model: 0.308
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.6549 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.328 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 18.599 Min
Fraction sorbed to airborne particulates (phi):
0.444 (Junge-Pankow, Mackay avg)
0.308 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.83E+005 L/kg (MCI method)
Log Koc: 5.684 (MCI method)
Koc : 2.266E+004 L/kg (Kow method)
Log Koc: 4.355 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.834 (BCF = 6823 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2507 days (HL = 1.781 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.712 (BCF = 515.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.834 (BAF = 681.8)
log Kow used: 6.32 (estimated)
Volatilization from Water:
Henry LC: 2.25E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 478.5 hours (19.94 days)
Half-Life from Model Lake : 5373 hours (223.9 days)
Removal In Wastewater Treatment:
Total removal: 93.13 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.35 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 0.0138 0.278 1000
Water 7.26 360 1000
Soil 36.1 720 1000
Sediment 56.7 3.24e+003 0
Persistence Time: 965 hr