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CAS Number: 1565-94-2

SMILES : O=C(OCC(O)COc(ccc(c1)C(c(ccc(OCC(O)COC(=O)C(=C)C)c2)c2)(C)C)c1)C(=C)C

CHEM : 2-Propenoic acid, 2-methyl-, (1-methylethylidene)bis 4,1-phenyleneoxy

(2-hydroxy-3,1-propanediyl) ester

MOL FOR: C29 H36 O8

MOL WT : 512.61

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

Water Solubility (mg/L): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 4.94

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

Boiling Pt (deg C): 573.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 233.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.5E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 2E-013 (Modified Grain method)

Subcooled liquid VP: 2.65E-013 mm Hg (25 deg C, Mod-Grain method)

: 3.53E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.03559

log Kow used: 4.94 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3 mg/L (37 deg C)

Exper. Ref: K, KAWAI [J.OSAKA UNIV. DENT. SCH.,] 28: 153-160

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.12814 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 4.76E-017 atm-m3/mole (4.82E-012 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: 2.843E-014 atm-m3/mole (2.880E-009 Pa-m3/mole)

VP: 1.5E-015 mm Hg (source: MPBPVP)

WS: 0.0356 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.94 (KowWin est)

Log Kaw used: -14.711 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.651

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2492

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3384 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8258 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8434

Biowin6 (MITI Non-Linear Model): 0.5851

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1364

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): 3.53E-011 Pa (2.65E-013 mm Hg)

Log Koa (Koawin est ): 19.651

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

Mackay model : 8.49E+004

Octanol/air (Koa) model: 1.1E+007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 126.6989 E-12 cm3/molecule-sec

Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.013 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec

Half-Life = 0.504 Days (at 7E11 mol/cm3)

Half-Life = 12.090 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1202 L/kg (MCI method)

Log Koc: 3.080 (MCI method)

Koc : 653.6 L/kg (Kow method)

Log Koc: 2.815 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.427E-003 L/mol-sec

Kb Half-Life at pH 8: 3.417 years

Kb Half-Life at pH 7: 34.171 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.674 (BCF = 471.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0476 days (HL = 0.08962 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.583 (BCF = 38.3)

Log BAF Arnot-Gobas method (upper trophic) = 1.583 (BAF = 38.3)

log Kow used: 4.94 (estimated)

Volatilization from Water:

Henry LC: 4.76E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.785E+013 hours (1.16E+012 days)

Half-Life from Model Lake : 3.038E+014 hours (1.266E+013 days)

Removal In Wastewater Treatment:

Total removal: 75.71 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 75.05 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 0.00179 1.74 1000

Water 11.8 900 1000

Soil 87.4 1.8e+003 1000

Sediment 0.788 8.1e+003 0

Persistence Time: 1.81e+003 hr

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