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CAS Num: 067923-84-6
SMILES : O=C(c1ccccc1C=CCCCCC(CN)C)OC
CHEM : Benzoic acid, 2-(isononylideneamino)-, methyl ester
MOL FOR: C17 H25 N1 O2
MOL WT : 275.39
------------------------------ 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) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 367.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 118.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.98E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000797 (Modified Grain method)
Subcooled liquid VP: 5.01E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00668 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 22.79
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.214 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.57E-008 atm-m3/mole (1.59E-003 Pa-m3/mole)
Group Method: 2.18E-009 atm-m3/mole (2.21E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.508E-008 atm-m3/mole (9.634E-003 Pa-m3/mole)
VP: 5.98E-006 mm Hg (source: MPBPVP)
WS: 22.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: -6.193 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.733
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9444
Biowin2 (Non-Linear Model) : 0.9864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7552 (weeks )
Biowin4 (Primary Survey Model) : 3.7227 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5123
Biowin6 (MITI Non-Linear Model): 0.3455
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4614
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): 0.00668 Pa (5.01E-005 mm Hg)
Log Koa (Koawin est ): 10.733
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000449
Octanol/air (Koa) model: 0.0133
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.016
Mackay model : 0.0347
Octanol/air (Koa) model: 0.515
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.3809 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 104.9809 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.318 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.223 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0253 (Junge-Pankow, Mackay avg)
0.515 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.377E+004 L/kg (MCI method)
Log Koc: 4.139 (MCI method)
Koc : 2233 L/kg (Kow method)
Log Koc: 3.349 (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 = 2.666 (BCF = 463.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0551 days (HL = 1.135 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.625 (BCF = 421.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.626 (BAF = 422.3)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 2.18E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.457E+005 hours (1.857E+004 days)
Half-Life from Model Lake : 4.862E+006 hours (2.026E+005 days)
Removal In Wastewater Treatment:
Total removal: 58.12 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 57.58 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 0.0293 1.59 1000
Water 16.1 360 1000
Soil 77.3 720 1000
Sediment 6.53 3.24e+003 0
Persistence Time: 735 hr