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CAS Number: 5457-86-3

SMILES : O=C(OCc(ccc(OCO1)c12)c2)Cc(cccc3)c3

CHEM : 1,3-benzodioxol-5-ylmethyl 2-phenylacetate

MOL FOR: C16 H14 O4

MOL WT : 270.29

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.85

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

Boiling Pt (deg C): 378.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.61E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000348 (Modified Grain method)

Subcooled liquid VP: 2.82E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00376 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.37

log Kow used: 3.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.45244 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Benzodioxoles

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

Bond Method : 1.33E-009 atm-m3/mole (1.35E-004 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: 9.906E-008 atm-m3/mole (1.004E-002 Pa-m3/mole)

VP: 2.61E-006 mm Hg (source: MPBPVP)

WS: 9.37 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.85 (KowWin est)

Log Kaw used: -7.265 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.115

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2396

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5730 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7773 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6163

Biowin6 (MITI Non-Linear Model): 0.6820

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5696

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): 0.00376 Pa (2.82E-005 mm Hg)

Log Koa (Koawin est ): 11.115

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

Mackay model : 0.000798

Octanol/air (Koa) model: 0.032

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.028

Mackay model : 0.06

Octanol/air (Koa) model: 0.719

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.4270 E-12 cm3/molecule-sec

Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.402 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.044 (Junge-Pankow, Mackay avg)

0.719 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1144 L/kg (MCI method)

Log Koc: 3.058 (MCI method)

Koc : 1262 L/kg (Kow method)

Log Koc: 3.101 (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 = 2.208 (BCF = 161.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1748 days (HL = 0.06686 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.448 (BCF = 28.04)

Log BAF Arnot-Gobas method (upper trophic) = 1.448 (BAF = 28.04)

log Kow used: 3.85 (estimated)

Volatilization from Water:

Henry LC: 1.33E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.237E+005 hours (3.016E+004 days)

Half-Life from Model Lake : 7.895E+006 hours (3.29E+005 days)

Removal In Wastewater Treatment:

Total removal: 23.72 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.45 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 0.0097 4.8 1000

Water 12 900 1000

Soil 87.2 1.8e+003 1000

Sediment 0.765 8.1e+003 0

Persistence Time: 1.77e+003 hr

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