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CAS Number: 7779-65-9
SMILES : O=C(OCCC(C)C)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, 3-methylbutyl ester
MOL FOR: C14 H18 O2
MOL WT : 218.30
------------------------------ 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) = 4.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0021 (Modified Grain method)
VP (Pa, 25 deg C) : 0.28 (Modified Grain method)
Subcooled liquid VP: 0.00243 mm Hg (25 deg C, Mod-Grain method)
: 0.324 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.282
log Kow used: 4.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.342 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-005 atm-m3/mole (1.30E+000 Pa-m3/mole)
Group Method: 3.70E-006 atm-m3/mole (3.75E-001 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: 7.283E-005 atm-m3/mole (7.380E+000 Pa-m3/mole)
VP: 0.0021 mm Hg (source: MPBPVP)
WS: 8.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.25 (KowWin est)
Log Kaw used: -3.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9459
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8790 (weeks )
Biowin4 (Primary Survey Model) : 3.7666 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5089
Biowin6 (MITI Non-Linear Model): 0.5314
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3289
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): 0.324 Pa (0.00243 mm Hg)
Log Koa (Koawin est ): 7.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.26E-006
Octanol/air (Koa) model: 8.28E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000334
Mackay model : 0.00074
Octanol/air (Koa) model: 0.000662
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.5451 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 30.2051 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.660 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.249 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):
0.000537 (Junge-Pankow, Mackay avg)
0.000662 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2029 L/kg (MCI method)
Log Koc: 3.307 (MCI method)
Koc : 1623 L/kg (Kow method)
Log Koc: 3.210 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec
Kb Half-Life at pH 8: 2.285 years
Kb Half-Life at pH 7: 22.845 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.470 (BCF = 295 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7058 days (HL = 0.1969 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.907 (BCF = 80.63)
Log BAF Arnot-Gobas method (upper trophic) = 1.907 (BAF = 80.64)
log Kow used: 4.25 (estimated)
Volatilization from Water:
Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 235.3 hours (9.804 days)
Half-Life from Model Lake : 2691 hours (112.1 days)
Removal In Wastewater Treatment:
Total removal: 42.67 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 42.13 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.642 6.87 1000
Water 24.1 360 1000
Soil 73.7 720 1000
Sediment 1.6 3.24e+003 0
Persistence Time: 470 hr