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CAS Num: 042436-07-7
SMILES : O=C(OCCC=CCC)Cc(cccc1)c1
CHEM : Benzeneacetic acid, 3-hexenyl ester, (Z)-
MOL FOR: C14 H18 O2
MOL WT : 218.30
------------------------------ 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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 304.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000874 (Modified Grain method)
VP (Pa, 25 deg C) : 0.116 (Modified Grain method)
Subcooled liquid VP: 0.00152 mm Hg (25 deg C, Mod-Grain method)
: 0.203 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.167
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.5743 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.13E-005 atm-m3/mole (5.20E+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: 3.503E-005 atm-m3/mole (3.549E+000 Pa-m3/mole)
VP: 0.000874 mm Hg (source: MPBPVP)
WS: 7.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -2.678 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1090
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1025 (weeks )
Biowin4 (Primary Survey Model) : 3.9672 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5529
Biowin6 (MITI Non-Linear Model): 0.6250
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1608
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): 0.203 Pa (0.00152 mm Hg)
Log Koa (Koawin est ): 6.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.48E-005
Octanol/air (Koa) model: 2.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000534
Mackay model : 0.00118
Octanol/air (Koa) model: 0.000195
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.0119 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 71.6119 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.792 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):
0.000859 (Junge-Pankow, Mackay avg)
0.000195 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2412 L/kg (MCI method)
Log Koc: 3.382 (MCI method)
Koc : 1774 L/kg (Kow method)
Log Koc: 3.249 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.578E-001 L/mol-sec
Kb Half-Life at pH 8: 50.837 days
Kb Half-Life at pH 7: 1.392 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.518 (BCF = 329.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8372 days (HL = 0.1455 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.784 (BCF = 60.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.784 (BAF = 60.81)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 5.13E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.37 hours
Half-Life from Model Lake : 324.3 hours (13.51 days)
Removal In Wastewater Treatment:
Total removal: 47.35 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 45.52 percent
Total to Air: 1.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.164 1.38 1000
Water 22 360 1000
Soil 76.1 720 1000
Sediment 1.71 3.24e+003 0
Persistence Time: 451 hr