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CAS Num: 010032-08-3


CHEM : 2-Propenoic acid, 3-phenyl-, heptyl ester

MOL FOR: C16 H22 O2

MOL WT : 246.35

------------------------------ 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) = 5.30

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

Boiling Pt (deg C): 331.68 (Adapted Stein & Brown method)

Melting Pt (deg C): 70.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000134 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0178 (Modified Grain method)

Subcooled liquid VP: 0.000357 mm Hg (25 deg C, Mod-Grain method)

: 0.0476 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7325

log Kow used: 5.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.53047 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.27E-005 atm-m3/mole (2.30E+000 Pa-m3/mole)

Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 5.930E-005 atm-m3/mole (6.008E+000 Pa-m3/mole)

VP: 0.000134 mm Hg (source: MPBPVP)

WS: 0.733 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.30 (KowWin est)

Log Kaw used: -3.032 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.332

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0410

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1153 (weeks )

Biowin4 (Primary Survey Model) : 3.9952 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6734

Biowin6 (MITI Non-Linear Model): 0.7529

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3606

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): 0.0476 Pa (0.000357 mm Hg)

Log Koa (Koawin est ): 8.332

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

Mackay model : 6.3E-005

Octanol/air (Koa) model: 5.27E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00227

Mackay model : 0.00502

Octanol/air (Koa) model: 0.0042

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.3796 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 33.0396 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.225 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.885 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):

0.00364 (Junge-Pankow, Mackay avg)

0.0042 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8011 L/kg (MCI method)

Log Koc: 3.904 (MCI method)

Koc : 6182 L/kg (Kow method)

Log Koc: 3.791 (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 = 3.166 (BCF = 1467 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3763 days (HL = 0.4204 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.233 (BCF = 170.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.234 (BAF = 171.3)

log Kow used: 5.30 (estimated)

Volatilization from Water:

Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 151.3 hours (6.303 days)

Half-Life from Model Lake : 1782 hours (74.24 days)

Removal In Wastewater Treatment:

Total removal: 85.19 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 84.43 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.585 6.39 1000

Water 22.7 360 1000

Soil 71.3 720 1000

Sediment 5.41 3.24e+003 0

Persistence Time: 487 hr

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