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CAS Num: 000102-17-0

SMILES : O=C(OCc(ccc(OC)c1)c1)Cc(cccc2)c2

CHEM : Benzeneacetic acid, (4-methoxyphenyl)methyl ester

MOL FOR: C16 H16 O3

MOL WT : 256.30

------------------------------ 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) = 3.87

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

Boiling Pt (deg C): 355.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 110.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.38E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000851 (Modified Grain method)

BP (exp database): 370 deg C

Subcooled liquid VP: 4.4E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00587 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 10.82

log Kow used: 3.87 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.476 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.76E-008 atm-m3/mole (6.85E-003 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: 1.989E-007 atm-m3/mole (2.015E-002 Pa-m3/mole)

VP: 6.38E-006 mm Hg (source: MPBPVP)

WS: 10.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.87 (KowWin est)

Log Kaw used: -5.559 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.429

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1144

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6620 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7204 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4516

Biowin6 (MITI Non-Linear Model): 0.4370

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3366

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): 0.00587 Pa (4.4E-005 mm Hg)

Log Koa (Koawin est ): 9.429

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

Mackay model : 0.000511

Octanol/air (Koa) model: 0.000659

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0181

Mackay model : 0.0393

Octanol/air (Koa) model: 0.0501

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.0464 E-12 cm3/molecule-sec

Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.005 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0287 (Junge-Pankow, Mackay avg)

0.0501 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2877 L/kg (MCI method)

Log Koc: 3.459 (MCI method)

Koc : 1138 L/kg (Kow method)

Log Koc: 3.056 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec

Kb Half-Life at pH 8: 11.824 days

Kb Half-Life at pH 7: 118.245 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.220 (BCF = 166 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1460 days (HL = 0.07144 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.475 (BCF = 29.89)

Log BAF Arnot-Gobas method (upper trophic) = 1.475 (BAF = 29.89)

log Kow used: 3.87 (estimated)

Volatilization from Water:

Henry LC: 6.76E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.387E+004 hours (577.8 days)

Half-Life from Model Lake : 1.514E+005 hours (6309 days)

Removal In Wastewater Treatment:

Total removal: 24.50 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 24.22 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 0.19 8.01 1000

Water 14.9 900 1000

Soil 82.5 1.8e+003 1000

Sediment 2.45 8.1e+003 0

Persistence Time: 1.3e+003 hr

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