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CAS Number: 71605-84-0

SMILES : CC(C)=CCCC(C)=CCOC(=O)C=Cc1ccccc1

CHEM : [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate

MOL FOR: C19 H24 O2

MOL WT : 284.40

------------------------------ 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) = 6.46

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 367.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.97E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00263 (Modified Grain method)

Subcooled liquid VP: 4.94E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00659 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.04605

log Kow used: 6.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.19822 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.72E-005 atm-m3/mole (5.79E+000 Pa-m3/mole)

Group Method: 2.50E-006 atm-m3/mole (2.54E-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: 1.601E-004 atm-m3/mole (1.622E+001 Pa-m3/mole)

VP: 1.97E-005 mm Hg (source: MPBPVP)

WS: 0.0461 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.46 (KowWin est)

Log Kaw used: -2.631 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.091

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9144

Biowin2 (Non-Linear Model) : 0.9922

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7329 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6713 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4251

Biowin6 (MITI Non-Linear Model): 0.2356

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2941

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): 0.00659 Pa (4.94E-005 mm Hg)

Log Koa (Koawin est ): 9.091

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000455

Octanol/air (Koa) model: 0.000303

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0162

Mackay model : 0.0352

Octanol/air (Koa) model: 0.0236

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 199.5732 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 202.2332 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.643 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 87.050003 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.316 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.312 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0257 (Junge-Pankow, Mackay avg)

0.0236 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.59E+004 L/kg (MCI method)

Log Koc: 4.555 (MCI method)

Koc : 2.708E+004 L/kg (Kow method)

Log Koc: 4.433 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec

Kb Half-Life at pH 8: 246.821 days

Kb Half-Life at pH 7: 6.758 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.929 (BCF = 8489 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4625 days (HL = 2.901 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.868 (BCF = 738.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.195 (BAF = 1566)

log Kow used: 6.46 (estimated)

Volatilization from Water:

Henry LC: 2.5E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 396.7 hours (16.53 days)

Half-Life from Model Lake : 4469 hours (186.2 days)

Removal In Wastewater Treatment:

Total removal: 93.38 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.60 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0092 0.254 1000

Water 12.6 900 1000

Soil 64.8 1.8e+003 1000

Sediment 22.5 8.1e+003 0

Persistence Time: 1.33e+003 hr

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