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CAS Number: 16397-78-7
SMILES : CCCCC(CC)COC(=O)C=Cc1ccccc1
CHEM : 2-ethylhexyl 3-phenylprop-2-enoate
MOL FOR: C17 H24 O2
MOL WT : 260.38
------------------------------ 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) = 5.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 336.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000103 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0138 (Modified Grain method)
Subcooled liquid VP: 0.000274 mm Hg (25 deg C, Mod-Grain method)
: 0.0365 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2692
log Kow used: 5.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.27286 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E-005 atm-m3/mole (3.05E+000 Pa-m3/mole)
Group Method: 1.04E-005 atm-m3/mole (1.06E+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: 1.311E-004 atm-m3/mole (1.328E+001 Pa-m3/mole)
VP: 0.000103 mm Hg (source: MPBPVP)
WS: 0.269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.72 (KowWin est)
Log Kaw used: -2.910 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.630
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0343
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0843 (weeks )
Biowin4 (Primary Survey Model) : 3.9750 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5319
Biowin6 (MITI Non-Linear Model): 0.5497
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0891
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): 0.0365 Pa (0.000274 mm Hg)
Log Koa (Koawin est ): 8.630
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.21E-005
Octanol/air (Koa) model: 0.000105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00296
Mackay model : 0.00653
Octanol/air (Koa) model: 0.00831
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4796 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 35.1396 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 3.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00474 (Junge-Pankow, Mackay avg)
0.00831 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.345E+004 L/kg (MCI method)
Log Koc: 4.129 (MCI method)
Koc : 1.055E+004 L/kg (Kow method)
Log Koc: 4.023 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.176E-003 L/mol-sec
Kb Half-Life at pH 8: 3.556 years
Kb Half-Life at pH 7: 35.562 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.442 (BCF = 2766 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2542 days (HL = 0.5569 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.327 (BCF = 212.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.331 (BAF = 214.4)
log Kow used: 5.72 (estimated)
Volatilization from Water:
Henry LC: 1.04E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 92.49 hours (3.854 days)
Half-Life from Model Lake : 1144 hours (47.68 days)
Removal In Wastewater Treatment:
Total removal: 90.50 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.72 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.552 6.07 1000
Water 21.6 360 1000
Soil 69.5 720 1000
Sediment 8.35 3.24e+003 0
Persistence Time: 499 hr