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CAS Num: 067800-80-0
SMILES : O=C(OC)c(c(N=CC(CCCCCCCCC)C)ccc1)c1
CHEM : Benzoic acid, 2- (2-methylundecylidene)amino -, methyl ester
MOL FOR: C20 H31 N1 O2
MOL WT : 317.48
------------------------------ 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) = 6.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 384.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.93E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00039 (Modified Grain method)
Subcooled liquid VP: 1.93E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00257 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02
log Kow used: 6.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.096833 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 : 1.77E-004 atm-m3/mole (1.80E+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: 6.120E-005 atm-m3/mole (6.201E+000 Pa-m3/mole)
VP: 2.93E-006 mm Hg (source: MPBPVP)
WS: 0.02 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.66 (KowWin est)
Log Kaw used: -2.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.800
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8790
Biowin2 (Non-Linear Model) : 0.9882
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9361 (weeks )
Biowin4 (Primary Survey Model) : 3.8877 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4395
Biowin6 (MITI Non-Linear Model): 0.3970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0540
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): 0.00257 Pa (1.93E-005 mm Hg)
Log Koa (Koawin est ): 8.800
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00117
Octanol/air (Koa) model: 0.000155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0404
Mackay model : 0.0853
Octanol/air (Koa) model: 0.0122
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.3866 E-12 cm3/molecule-sec
Half-Life = 0.615 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.382 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0629 (Junge-Pankow, Mackay avg)
0.0122 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.36E+005 L/kg (MCI method)
Log Koc: 5.134 (MCI method)
Koc : 3.494E+004 L/kg (Kow method)
Log Koc: 4.543 (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 = 2.685 (BCF = 484.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1526 days (HL = 1.421 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.481 (BCF = 303)
Log BAF Arnot-Gobas method (upper trophic) = 2.638 (BAF = 434.2)
log Kow used: 6.66 (estimated)
Volatilization from Water:
Henry LC: 0.000177 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.712 hours
Half-Life from Model Lake : 233.5 hours (9.731 days)
Removal In Wastewater Treatment:
Total removal: 93.62 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.81 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 14.8 1000
Water 11.8 360 1000
Soil 53.9 720 1000
Sediment 33.3 3.24e+003 0
Persistence Time: 658 hr