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CAS Num: 057943-67-6


CHEM : Nonanoic acid, 2-phenylethyl ester

MOL FOR: C17 H26 O2

MOL WT : 262.40

------------------------------ 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) = 6.01

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

Boiling Pt (deg C): 340.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 80.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.6E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00879 (Modified Grain method)

Subcooled liquid VP: 0.000225 mm Hg (25 deg C, Mod-Grain method)

: 0.0301 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1487

log Kow used: 6.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.074166 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.37E-004 atm-m3/mole (1.38E+001 Pa-m3/mole)

Group Method: 3.70E-005 atm-m3/mole (3.75E+000 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: 1.532E-004 atm-m3/mole (1.553E+001 Pa-m3/mole)

VP: 6.6E-005 mm Hg (source: MPBPVP)

WS: 0.149 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.01 (KowWin est)

Log Kaw used: -2.252 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.262

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0880

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0050 (weeks )

Biowin4 (Primary Survey Model) : 3.9036 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6564

Biowin6 (MITI Non-Linear Model): 0.7906

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4378

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): 0.03 Pa (0.000225 mm Hg)

Log Koa (Koawin est ): 8.262

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

Mackay model : 0.0001

Octanol/air (Koa) model: 4.49E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0036

Mackay model : 0.00794

Octanol/air (Koa) model: 0.00358

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.5695 E-12 cm3/molecule-sec

Half-Life = 0.646 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.746 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00577 (Junge-Pankow, Mackay avg)

0.00358 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.46E+004 L/kg (MCI method)

Log Koc: 4.164 (MCI method)

Koc : 1.527E+004 L/kg (Kow method)

Log Koc: 4.184 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.512E-002 L/mol-sec

Kb Half-Life at pH 8: 228.393 days

Kb Half-Life at pH 7: 6.253 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.258 (BCF = 181.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5082 days (HL = 0.3103 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.038 (BCF = 109.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.041 (BAF = 109.8)

log Kow used: 6.01 (estimated)

Volatilization from Water:

Henry LC: 3.7E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 27.29 hours (1.137 days)

Half-Life from Model Lake : 433.5 hours (18.06 days)

Removal In Wastewater Treatment:

Total removal: 92.20 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.40 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.33 15.5 1000

Water 20.4 360 1000

Soil 69.9 720 1000

Sediment 8.34 3.24e+003 0

Persistence Time: 496 hr

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