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CAS Number: 42998-51-6

SMILES : O=C(OCC)CC(=O)OCc1ccccc1

CHEM : 3-O-benzyl 1-O-ethyl propanedioate

MOL FOR: C12 H14 O4

MOL WT : 222.24

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.11

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

Boiling Pt (deg C): 282.14 (Adapted Stein & Brown method)

Melting Pt (deg C): -8.00 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00501 (Modified Grain method)

VP (Pa, 25 deg C) : 0.668 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 525.7

log Kow used: 2.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 394.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.47E-008 atm-m3/mole (4.53E-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: 2.787E-006 atm-m3/mole (2.824E-001 Pa-m3/mole)

VP: 0.00501 mm Hg (source: MPBPVP)

WS: 526 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.11 (KowWin est)

Log Kaw used: -5.738 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.848

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1182

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0105 (weeks )

Biowin4 (Primary Survey Model) : 3.9899 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8231

Biowin6 (MITI Non-Linear Model): 0.9135

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8859

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): 0.668 Pa (0.00501 mm Hg)

Log Koa (Koawin est ): 7.848

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

Mackay model : 4.49E-006

Octanol/air (Koa) model: 1.73E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000162

Mackay model : 0.000359

Octanol/air (Koa) model: 0.00138

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.0909 E-12 cm3/molecule-sec

Half-Life = 1.322 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.864 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000261 (Junge-Pankow, Mackay avg)

0.00138 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 107.2 L/kg (MCI method)

Log Koc: 2.030 (MCI method)

Koc : 91.41 L/kg (Kow method)

Log Koc: 1.961 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.077E+001 L/mol-sec

Kb Half-Life at pH 8: 17.878 hours

Kb Half-Life at pH 7: 7.449 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.061 (BCF = 11.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.7208 days (HL = 0.001902 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.450 (BCF = 2.816)

Log BAF Arnot-Gobas method (upper trophic) = 0.450 (BAF = 2.816)

log Kow used: 2.11 (estimated)

Volatilization from Water:

Henry LC: 4.47E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.953E+004 hours (813.7 days)

Half-Life from Model Lake : 2.132E+005 hours (8881 days)

Removal In Wastewater Treatment:

Total removal: 2.36 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.26 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 0.59 31.7 1000

Water 21.3 360 1000

Soil 78 720 1000

Sediment 0.13 3.24e+003 0

Persistence Time: 640 hr

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