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CAS Num: 067801-42-7
SMILES : O=C(OC)c(c(N=CCC(CC(C)(C)C)C)ccc1)c1
CHEM : Benzoic acid, 2-[(3,5,5-trimethylhexylidene)amino]-, methylester
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) = 5.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 338.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.62E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0102 (Modified Grain method)
Subcooled liquid VP: 0.000249 mm Hg (25 deg C, Mod-Grain method)
: 0.0333 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.792
log Kow used: 5.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4428 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 : 7.58E-005 atm-m3/mole (7.68E+000 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: 3.486E-005 atm-m3/mole (3.532E+000 Pa-m3/mole)
VP: 7.62E-005 mm Hg (source: MPBPVP)
WS: 0.792 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.07 (KowWin est)
Log Kaw used: -2.509 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.579
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6067
Biowin2 (Non-Linear Model) : 0.8107
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5187 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5259 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3366
Biowin6 (MITI Non-Linear Model): 0.2071
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3856
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): 0.0332 Pa (0.000249 mm Hg)
Log Koa (Koawin est ): 7.579
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E-005
Octanol/air (Koa) model: 9.31E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00325
Mackay model : 0.00718
Octanol/air (Koa) model: 0.000744
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5071 E-12 cm3/molecule-sec
Half-Life = 1.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.501 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00522 (Junge-Pankow, Mackay avg)
0.000744 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.47E+004 L/kg (MCI method)
Log Koc: 4.167 (MCI method)
Koc : 4612 L/kg (Kow method)
Log Koc: 3.664 (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 = 3.014 (BCF = 1033 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2139 days (HL = 0.6111 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.396 (BCF = 248.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.397 (BAF = 249.3)
log Kow used: 5.07 (estimated)
Volatilization from Water:
Henry LC: 7.58E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.51 hours
Half-Life from Model Lake : 297.5 hours (12.39 days)
Removal In Wastewater Treatment:
Total removal: 80.03 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.75 percent
Total to Air: 0.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.01 27 1000
Water 12.3 900 1000
Soil 76.4 1.8e+003 1000
Sediment 10.4 8.1e+003 0
Persistence Time: 1.13e+003 hr