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CAS Number: 76841-70-8
SMILES : CCC=CCCOC(=O)c1ccccc1
CHEM : [(E)-hex-3-enyl] benzoate
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00238 (Modified Grain method)
VP (Pa, 25 deg C) : 0.317 (Modified Grain method)
Subcooled liquid VP: 0.00334 mm Hg (25 deg C, Mod-Grain method)
: 0.445 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 13.95
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.944 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-004 atm-m3/mole (1.28E+001 Pa-m3/mole)
Group Method: 2.56E-005 atm-m3/mole (2.60E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.586E-005 atm-m3/mole (4.646E+000 Pa-m3/mole)
VP: 0.00238 mm Hg (source: MPBPVP)
WS: 13.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -2.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.358
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0610
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2083 (weeks )
Biowin4 (Primary Survey Model) : 4.0559 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6503
Biowin6 (MITI Non-Linear Model): 0.7389
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2826
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): 0.445 Pa (0.00334 mm Hg)
Log Koa (Koawin est ): 6.358
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.74E-006
Octanol/air (Koa) model: 5.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000243
Mackay model : 0.000539
Octanol/air (Koa) model: 4.48E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.1185 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.7185 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.100 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.868 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):
0.000391 (Junge-Pankow, Mackay avg)
4.48E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1351 L/kg (MCI method)
Log Koc: 3.131 (MCI method)
Koc : 1290 L/kg (Kow method)
Log Koc: 3.111 (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 = 2.352 (BCF = 224.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7205 days (HL = 0.1903 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.883 (BCF = 76.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.883 (BAF = 76.41)
log Kow used: 4.07 (estimated)
Volatilization from Water:
Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 34.15 hours (1.423 days)
Half-Life from Model Lake : 492.3 hours (20.51 days)
Removal In Wastewater Treatment:
Total removal: 34.11 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.84 percent
Total to Air: 0.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.158 1.41 1000
Water 23.4 360 1000
Soil 75.4 720 1000
Sediment 1.08 3.24e+003 0
Persistence Time: 454 hr