SMILES : O=C(OC)c(c(N=CC=C(CCC=C(C)C)C)ccc1)c1
CHEM : Benzoic acid, 2-[(3,7-dimethyl-2,6-octadienylidene)amino]-,methyl est
er
CAS NUM: 067801-47-2
MOL FOR: C18 H23 N1 O2
MOL WT : 285.39
------------------------------ 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) = 5.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 369.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.68E-005 (Modified Grain method)
Subcooled liquid VP: 4.52E-005 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): 0.3433
log Kow used: 5.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.1416 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 : 1.08E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.838E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.43 (KowWin est)
Log Kaw used: -2.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.785
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7859
Biowin2 (Non-Linear Model) : 0.9542
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7087 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6649 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3019
Biowin6 (MITI Non-Linear Model): 0.1310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0470
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): 0.00603 Pa (4.52E-005 mm Hg)
Log Koa (Koawin est ): 7.785
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000498
Octanol/air (Koa) model: 1.5E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0177
Mackay model : 0.0383
Octanol/air (Koa) model: 0.0012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 179.1363 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.717 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.028 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 4.502E+004
Log Koc: 4.653
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 = 3.482 (BCF = 3034)
log Kow used: 5.43 (estimated)
Volatilization from Water:
Henry LC: 0.000108 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.67 hours
Half-Life from Model Lake : 260.4 hours (10.85 days)
Removal In Wastewater Treatment:
Total removal: 87.44 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 86.31 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00956 0.262 1000
Water 6.95 900 1000
Soil 54.2 1.8e+003 1000
Sediment 38.8 8.1e+003 0
Persistence Time: 1.6e+003 hr