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CAS Num: 000091-51-0
SMILES : O=C(OC)c(cccc1)c1N=CC(Cc(ccc(c2)C(C)(C)C)c2)C
CHEM : Benzoic acid, 2- 3- 4-(1,1-dimethylethyl)phenyl -2-methylpropylidene
amino -, methyl ester
MOL FOR: C22 H27 N1 O2
MOL WT : 337.47
------------------------------ 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) = 6.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 411.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.78 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.04E-005 (Modified Grain method)
Subcooled liquid VP: 4.47E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000596 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02806
log Kow used: 6.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13441 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 : 3.83E-006 atm-m3/mole (3.88E-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: 4.795E-006 atm-m3/mole (4.858E-001 Pa-m3/mole)
VP: 3.03E-007 mm Hg (source: MPBPVP)
WS: 0.0281 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.35 (KowWin est)
Log Kaw used: -3.805 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6318
Biowin2 (Non-Linear Model) : 0.7595
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3067 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3678 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0303
Biowin6 (MITI Non-Linear Model): 0.0256
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9411
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): 0.000596 Pa (4.47E-006 mm Hg)
Log Koa (Koawin est ): 10.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00503
Octanol/air (Koa) model: 0.00351
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.154
Mackay model : 0.287
Octanol/air (Koa) model: 0.219
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.6423 E-12 cm3/molecule-sec
Half-Life = 0.784 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.408 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.22 (Junge-Pankow, Mackay avg)
0.219 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.873E+005 L/kg (MCI method)
Log Koc: 5.458 (MCI method)
Koc : 2.354E+004 L/kg (Kow method)
Log Koc: 4.372 (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 = 3.854 (BCF = 7145 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4491 days (HL = 2.813 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.895 (BCF = 784.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.156 (BAF = 1433)
log Kow used: 6.35 (estimated)
Volatilization from Water:
Henry LC: 3.83E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 282.7 hours (11.78 days)
Half-Life from Model Lake : 3238 hours (134.9 days)
Removal In Wastewater Treatment:
Total removal: 93.19 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.41 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 0.27 18.8 1000
Water 4.88 900 1000
Soil 40.6 1.8e+003 1000
Sediment 54.2 8.1e+003 0
Persistence Time: 2.35e+003 hr