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CAS Num: 068228-09-1
SMILES : O=C(c1ccccc1NCC2C(C=C(CC2)C)C)OCC
CHEM : Benzoic acid, 2-[[[2,4(or 3,5)-dimethyl-3-cyclohexen-1-yl]methyl]amin
o]-, ethyl ester
MOL FOR: C18 H25 N1 O2
MOL WT : 287.41
------------------------------ 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) = 6.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 375.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.03E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000404 (Modified Grain method)
Subcooled liquid VP: 3.17E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00423 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02204
log Kow used: 6.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.74319 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-007 atm-m3/mole (1.60E-002 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: 5.199E-005 atm-m3/mole (5.268E+000 Pa-m3/mole)
VP: 3.03E-006 mm Hg (source: MPBPVP)
WS: 0.022 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.81 (KowWin est)
Log Kaw used: -5.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5511
Biowin2 (Non-Linear Model) : 0.7503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5693 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5537 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2466
Biowin6 (MITI Non-Linear Model): 0.0516
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0730
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): 0.00423 Pa (3.17E-005 mm Hg)
Log Koa (Koawin est ): 12.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00071
Octanol/air (Koa) model: 0.245
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.025
Mackay model : 0.0537
Octanol/air (Koa) model: 0.952
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.8970 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.053 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0394 (Junge-Pankow, Mackay avg)
0.952 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6914 L/kg (MCI method)
Log Koc: 3.840 (MCI method)
Koc : 3.828E+004 L/kg (Kow method)
Log Koc: 4.583 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 4.163 (BCF = 1.455e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5086 days (HL = 3.226 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 554.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.329 (BAF = 2135)
log Kow used: 6.81 (estimated)
Volatilization from Water:
Henry LC: 1.58E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6284 hours (261.8 days)
Half-Life from Model Lake : 6.869E+004 hours (2862 days)
Removal In Wastewater Treatment:
Total removal: 93.74 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.96 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 0.0208 0.491 1000
Water 16.7 900 1000
Soil 78.2 1.8e+003 1000
Sediment 5.07 8.1e+003 0
Persistence Time: 1.11e+003 hr