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CAS Number: 36443-68-2

SMILES : O=C(CCc1cc(c(c(c1)C)O)C(C)(C)C)OCCOCCOCCOC(=O)CCc2cc(c(c(c2)C(C)(C)C)

O)C

CHEM : Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-methyl-, 1,2

-ethanediylbis(oxy-2,1-ethanediyl) ester

MOL FOR: C34 H50 O8

MOL WT : 586.77

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) = 8.21

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

Boiling Pt (deg C): 632.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 274.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.14E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 1.52E-014 (Modified Grain method)

Subcooled liquid VP: 6.38E-014 mm Hg (25 deg C, Mod-Grain method)

: 8.51E-012 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.311e-005

log Kow used: 8.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0038365 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols, Poly

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

Bond Method : 1.35E-019 atm-m3/mole (1.37E-014 Pa-m3/mole)

Group Method: 1.94E-023 atm-m3/mole (1.97E-018 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.204E-012 atm-m3/mole (1.220E-007 Pa-m3/mole)

VP: 1.14E-016 mm Hg (source: MPBPVP)

WS: 7.31E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.21 (KowWin est)

Log Kaw used: -17.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 25.468

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2043

Biowin2 (Non-Linear Model) : 0.0341

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.5547 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.9380 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3228

Biowin6 (MITI Non-Linear Model): 0.0276

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4801

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): 8.51E-012 Pa (6.38E-014 mm Hg)

Log Koa (Koawin est ): 25.468

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

Mackay model : 3.53E+005

Octanol/air (Koa) model: 7.21E+012

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 = 74.6411 E-12 cm3/molecule-sec

Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.720 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

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 : 1.914E+006 L/kg (MCI method)

Log Koc: 6.282 (MCI method)

Koc : 3.073E+005 L/kg (Kow method)

Log Koc: 5.488 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.504E-001 L/mol-sec

Kb Half-Life at pH 8: 22.896 days

Kb Half-Life at pH 7: 228.956 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.714 (BCF = 517.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8902 days (HL = 0.01288 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.089 (BCF = 1.226)

Log BAF Arnot-Gobas method (upper trophic) = 0.089 (BAF = 1.227)

log Kow used: 8.21 (estimated)

Volatilization from Water:

Henry LC: 1.94E-023 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.31E+019 hours (3.046E+018 days)

Half-Life from Model Lake : 7.975E+020 hours (3.323E+019 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 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 5.97e-010 3.44 1000

Water 1.58 4.32e+003 1000

Soil 65.8 8.64e+003 1000

Sediment 32.7 3.89e+004 0

Persistence Time: 1.2e+004 hr

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