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CAS Number: 93917-74-9

SMILES : CCCCCCC(=O)Oc1c(cc(cc1)CC=C)OC

CHEM : (2-methoxy-4-prop-2-enylphenyl) heptanoate

MOL FOR: C17 H24 O3

MOL WT : 276.38

------------------------------ 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) = 5.52

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

Boiling Pt (deg C): 351.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 107.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.91E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00255 (Modified Grain method)

Subcooled liquid VP: 0.000122 mm Hg (25 deg C, Mod-Grain method)

: 0.0162 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.3251

log Kow used: 5.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.13454 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.29E-005 atm-m3/mole (2.32E+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: 2.137E-005 atm-m3/mole (2.165E+000 Pa-m3/mole)

VP: 1.91E-005 mm Hg (source: MPBPVP)

WS: 0.325 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.52 (KowWin est)

Log Kaw used: -3.029 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.549

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0852

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8940 (weeks )

Biowin4 (Primary Survey Model) : 3.9556 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6643

Biowin6 (MITI Non-Linear Model): 0.6950

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2104

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): 0.0163 Pa (0.000122 mm Hg)

Log Koa (Koawin est ): 8.549

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

Mackay model : 0.000184

Octanol/air (Koa) model: 8.69E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00662

Mackay model : 0.0145

Octanol/air (Koa) model: 0.0069

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.2232 E-12 cm3/molecule-sec

Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.753 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.0106 (Junge-Pankow, Mackay avg)

0.0069 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4826 L/kg (MCI method)

Log Koc: 3.684 (MCI method)

Koc : 9305 L/kg (Kow method)

Log Koc: 3.969 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.013E+000 L/mol-sec

Kb Half-Life at pH 8: 7.917 days

Kb Half-Life at pH 7: 79.174 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.309 (BCF = 2035 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2246 days (HL = 0.5962 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.372 (BCF = 235.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.375 (BAF = 237)

log Kow used: 5.52 (estimated)

Volatilization from Water:

Henry LC: 2.29E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 44.2 hours (1.842 days)

Half-Life from Model Lake : 621.6 hours (25.9 days)

Removal In Wastewater Treatment:

Total removal: 88.55 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 87.72 percent

Total to Air: 0.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.318 3.04 1000

Water 22.6 360 1000

Soil 73.8 720 1000

Sediment 3.3 3.24e+003 0

Persistence Time: 468 hr

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