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CAS Number: 94442-17-8

SMILES : O=C(C1=CCC(c2cccc(c2)C(CCC)C)(C=C1)CCC)O

CHEM : Benzoic acid, 4-propyl-, 4-(2-methylbutyl)phenyl ester, (S)-

MOL FOR: C21 H28 O2

MOL WT : 312.46

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 7.56

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

Boiling Pt (deg C): 425.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 164.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.28E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 9.71E-006 (Modified Grain method)

Subcooled liquid VP: 1.98E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000264 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.008937

log Kow used: 7.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0060017 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.56E-007 atm-m3/mole (2.59E-002 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: 3.349E-006 atm-m3/mole (3.393E-001 Pa-m3/mole)

VP: 7.28E-008 mm Hg (source: MPBPVP)

WS: 0.00894 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.56 (KowWin est)

Log Kaw used: -4.980 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.540

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5422

Biowin2 (Non-Linear Model) : 0.1266

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5863 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5605 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2917

Biowin6 (MITI Non-Linear Model): 0.1072

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2498

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): 0.000264 Pa (1.98E-006 mm Hg)

Log Koa (Koawin est ): 12.540

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

Mackay model : 0.0114

Octanol/air (Koa) model: 0.851

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.291

Mackay model : 0.476

Octanol/air (Koa) model: 0.986

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 86.3721 E-12 cm3/molecule-sec

Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.486 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec

Half-Life = 0.218 Days (at 7E11 mol/cm3)

Half-Life = 5.224 Hrs

Fraction sorbed to airborne particulates (phi):

0.384 (Junge-Pankow, Mackay avg)

0.986 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.244E+004 L/kg (MCI method)

Log Koc: 4.720 (MCI method)

Koc : 2.175E+004 L/kg (Kow method)

Log Koc: 4.337 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6462 days (HL = 44.28 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.196 (BCF = 1571)

Log BAF Arnot-Gobas method (upper trophic) = 5.947 (BAF = 8.86e+005)

log Kow used: 7.56 (estimated)

Volatilization from Water:

Henry LC: 2.56E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4044 hours (168.5 days)

Half-Life from Model Lake : 4.427E+004 hours (1845 days)

Removal In Wastewater Treatment:

Total removal: 93.98 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.20 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 0.0668 1.89 1000

Water 14 900 1000

Soil 70.8 1.8e+003 1000

Sediment 15.1 8.1e+003 0

Persistence Time: 1.27e+003 hr

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