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CAS Number: 94333-66-1
SMILES : CCC=CCCOC(=O)c1c(NC(=O)C)cccc1
CHEM : [(Z)-hex-3-enyl] 2-acetamidobenzoate
MOL FOR: C15 H19 N1 O3
MOL WT : 261.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 416.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.82E-005 (Modified Grain method)
Subcooled liquid VP: 3.22E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000429 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.397
log Kow used: 3.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 98.418 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-010 atm-m3/mole (1.46E-005 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: 5.569E-009 atm-m3/mole (5.643E-004 Pa-m3/mole)
VP: 1.36E-007 mm Hg (source: MPBPVP)
WS: 8.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (KowWin est)
Log Kaw used: -8.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.200
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1159
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0060 (weeks )
Biowin4 (Primary Survey Model) : 4.1742 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5994
Biowin6 (MITI Non-Linear Model): 0.5445
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4876
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): 0.000429 Pa (3.22E-006 mm Hg)
Log Koa (Koawin est ): 12.200
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00699
Octanol/air (Koa) model: 0.389
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.202
Mackay model : 0.359
Octanol/air (Koa) model: 0.969
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.6040 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 72.2041 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.987 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.28 (Junge-Pankow, Mackay avg)
0.969 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 331.9 L/kg (MCI method)
Log Koc: 2.521 (MCI method)
Koc : 1072 L/kg (Kow method)
Log Koc: 3.030 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.941E-002 L/mol-sec
Kb Half-Life at pH 8: 272.761 days
Kb Half-Life at pH 7: 7.468 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.284 (BCF = 192.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9118 days (HL = 0.1225 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.699 (BCF = 50.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.699 (BAF = 50.02)
log Kow used: 3.97 (estimated)
Volatilization from Water:
Henry LC: 1.44E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.573E+006 hours (2.739E+005 days)
Half-Life from Model Lake : 7.17E+007 hours (2.988E+006 days)
Removal In Wastewater Treatment:
Total removal: 28.71 percent
Total biodegradation: 0.31 percent
Total sludge adsorption: 28.40 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 0.00327 1.38 1000
Water 17.3 360 1000
Soil 82.5 720 1000
Sediment 0.244 3.24e+003 0
Persistence Time: 760 hr