SMILES : O=C(OC)c(cccc1)c1N=CC(=Cc(cccc2)c2)CCCCCC
CHEM : Benzoic acid, 2-[[2-(phenylmethylene)octylidene]amino]-, methyl ester
CAS NUM: 067924-13-4
MOL FOR: C23 H27 N1 O2
MOL WT : 349.48
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 6.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 441.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.91E-008 (Modified Grain method)
Subcooled liquid VP: 7.91E-007 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.009603
log Kow used: 6.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.034682 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Schiff Bases
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.98E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.872E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.81 (KowWin est)
Log Kaw used: -3.914 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.724
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9919
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8874 (weeks )
Biowin4 (Primary Survey Model) : 3.8464 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2936
Biowin6 (MITI Non-Linear Model): 0.1278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2190
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): 0.000105 Pa (7.91E-007 mm Hg)
Log Koa (Koawin est ): 10.724
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0284
Octanol/air (Koa) model: 0.013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.507
Mackay model : 0.695
Octanol/air (Koa) model: 0.51
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.0679 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.309 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): 0.601 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.227E+006
Log Koc: 6.089
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.541 (BCF = 3.476e+004)
log Kow used: 6.81 (estimated)
Volatilization from Water:
Henry LC: 2.98E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 556.4 hours (23.18 days)
Half-Life from Model Lake : 4184 hours (174.3 days)
Removal In Wastewater Treatment:
Total removal: 93.74 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.96 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 0.0113 0.277 1000
Water 4.46 360 1000
Soil 29.7 720 1000
Sediment 65.8 3.24e+003 0
Persistence Time: 1.17e+003 hr