SMILES : O=C(OC)c(c(N=CCCCCCCCC)ccc1)c1
CHEM : Benzoic acid, 2-(nonylideneamino)-, methyl ester
CAS NUM: 072894-12-3
MOL FOR: C17 H25 N1 O2
MOL WT : 275.39
------------------------------ 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) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 357.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.07E-005 (Modified Grain method)
Subcooled liquid VP: 8.95E-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): 0.5509
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0468 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 : 7.58E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.362E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -2.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.769
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8990
Biowin2 (Non-Linear Model) : 0.9934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0291 (weeks )
Biowin4 (Primary Survey Model) : 3.9484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5655
Biowin6 (MITI Non-Linear Model): 0.6101
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1654
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0119 Pa (8.95E-005 mm Hg)
Log Koa (Koawin est ): 7.769
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000251
Octanol/air (Koa) model: 1.44E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.009
Mackay model : 0.0197
Octanol/air (Koa) model: 0.00115
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.8713 E-12 cm3/molecule-sec
Half-Life = 0.831 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.972 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0144 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.317E+004
Log Koc: 4.521
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 = 2.348 (BCF = 223)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 7.58E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 24.08 hours (1.003 days)
Half-Life from Model Lake : 297.5 hours (12.39 days)
Removal In Wastewater Treatment:
Total removal: 84.52 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.40 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.36 19.9 1000
Water 14 360 1000
Soil 56.9 720 1000
Sediment 27.7 3.24e+003 0
Persistence Time: 613 hr