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CAS Num: 000078-37-5
SMILES : O=C(OC(C=C)(CCC=C(C)C)C)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, 1-ethenyl-1,5-dimethyl-4-hexenyl ester
MOL FOR: C19 H24 O2
MOL WT : 284.40
------------------------------ 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) = 6.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 355.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.68E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00357 (Modified Grain method)
Subcooled liquid VP: 0.0001 mm Hg (25 deg C, Mod-Grain method)
: 0.0134 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.05483
log Kow used: 6.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13885 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-005 atm-m3/mole (4.16E+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: 1.829E-004 atm-m3/mole (1.853E+001 Pa-m3/mole)
VP: 2.68E-005 mm Hg (source: MPBPVP)
WS: 0.0548 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.37 (KowWin est)
Log Kaw used: -2.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.146
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7305
Biowin2 (Non-Linear Model) : 0.9579
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5208 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5178 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4557
Biowin6 (MITI Non-Linear Model): 0.2404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2131
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): 0.0133 Pa (0.0001 mm Hg)
Log Koa (Koawin est ): 9.146
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000225
Octanol/air (Koa) model: 0.000344
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00806
Mackay model : 0.0177
Octanol/air (Koa) model: 0.0267
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 137.7743 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 140.4343 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.224998 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 45.274998 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.622 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0129 (Junge-Pankow, Mackay avg)
0.0267 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.086E+004 L/kg (MCI method)
Log Koc: 4.489 (MCI method)
Koc : 2.415E+004 L/kg (Kow method)
Log Koc: 4.383 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.322E-003 L/mol-sec
Kb Half-Life at pH 8: 5.082 years
Kb Half-Life at pH 7: 50.815 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.870 (BCF = 7419 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3104 days (HL = 2.043 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.753 (BCF = 565.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.921 (BAF = 834.3)
log Kow used: 6.37 (estimated)
Volatilization from Water:
Henry LC: 4.1E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 25.8 hours (1.075 days)
Half-Life from Model Lake : 422.9 hours (17.62 days)
Removal In Wastewater Treatment:
Total removal: 93.23 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.44 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 0.0203 0.466 1000
Water 11.9 900 1000
Soil 69.3 1.8e+003 1000
Sediment 18.8 8.1e+003 0
Persistence Time: 1.25e+003 hr