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CAS Num: 005137-52-0

SMILES : O=C(OCCCCC)Cc(cccc1)c1

CHEM : Benzeneacetic acid, pentyl ester

MOL FOR: C13 H18 O2

MOL WT : 206.29

------------------------------ 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) = 4.05

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

Boiling Pt (deg C): 285.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00298 (Modified Grain method)

VP (Pa, 25 deg C) : 0.398 (Modified Grain method)

Subcooled liquid VP: 0.00429 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 14.26

log Kow used: 4.05 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.1997 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.40E-005 atm-m3/mole (4.45E+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: 5.672E-005 atm-m3/mole (5.747E+000 Pa-m3/mole)

VP: 0.00298 mm Hg (source: MPBPVP)

WS: 14.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.05 (KowWin est)

Log Kaw used: -2.745 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.795

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1147

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1290 (weeks )

Biowin4 (Primary Survey Model) : 3.9845 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6256

Biowin6 (MITI Non-Linear Model): 0.7738

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3338

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): 0.572 Pa (0.00429 mm Hg)

Log Koa (Koawin est ): 6.795

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

Mackay model : 5.24E-006

Octanol/air (Koa) model: 1.53E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000189

Mackay model : 0.000419

Octanol/air (Koa) model: 0.000122

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.5040 E-12 cm3/molecule-sec

Half-Life = 1.125 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.505 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000304 (Junge-Pankow, Mackay avg)

0.000122 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1324 L/kg (MCI method)

Log Koc: 3.122 (MCI method)

Koc : 1258 L/kg (Kow method)

Log Koc: 3.100 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.719E-001 L/mol-sec

Kb Half-Life at pH 8: 46.664 days

Kb Half-Life at pH 7: 1.278 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.336 (BCF = 216.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0648 days (HL = 0.08614 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.559 (BCF = 36.22)

Log BAF Arnot-Gobas method (upper trophic) = 1.559 (BAF = 36.22)

log Kow used: 4.05 (estimated)

Volatilization from Water:

Henry LC: 4.4E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 20.58 hours

Half-Life from Model Lake : 344.9 hours (14.37 days)

Removal In Wastewater Treatment:

Total removal: 33.67 percent

Total biodegradation: 0.33 percent

Total sludge adsorption: 31.78 percent

Total to Air: 1.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.26 27 1000

Water 22.3 360 1000

Soil 74.4 720 1000

Sediment 1.01 3.24e+003 0

Persistence Time: 460 hr

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