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CAS Number: 5988-76-1

SMILES : CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)

CO)C)C)O)O

CHEM :

MOL FOR: C32 H48 O8

MOL WT : 560.73

------------------------------ EPI SUMMARY (v4.11) --------------------------

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 3.06

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

Boiling Pt (deg C): 665.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 289.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.81E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 7.74E-018 (Modified Grain method)

Subcooled liquid VP: 5.06E-017 mm Hg (25 deg C, Mod-Grain method)

: 6.75E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7021

log Kow used: 3.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 123.4 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ketones

Ketone alcohols

Vinyl/Allyl Esters

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

Bond Method : 1.33E-014 atm-m3/mole (1.35E-009 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: 6.105E-020 atm-m3/mole (6.186E-015 Pa-m3/mole)

VP: 5.81E-020 mm Hg (source: MPBPVP)

WS: 0.702 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.06 (KowWin est)

Log Kaw used: -12.265 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.325

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0410

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.2625 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.6910 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7444

Biowin6 (MITI Non-Linear Model): 0.0504

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.6169

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): 6.75E-015 Pa (5.06E-017 mm Hg)

Log Koa (Koawin est ): 15.325

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

Mackay model : 4.45E+008

Octanol/air (Koa) model: 519

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 = 203.2119 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 210.0519 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.632 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.611 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.481250 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec [Trans-]

Half-Life = 3.676 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 3.634 Hrs (at 7E11 mol/cm3) [Trans-isomer]

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 : 8070 L/kg (MCI method)

Log Koc: 3.907 (MCI method)

Koc : 131.9 L/kg (Kow method)

Log Koc: 2.120 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec

Kb Half-Life at pH 8: 174.013 days

Kb Half-Life at pH 7: 4.764 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.688 (BCF = 48.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4407 days (HL = 0.03625 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.136 (BCF = 13.69)

Log BAF Arnot-Gobas method (upper trophic) = 1.136 (BAF = 13.69)

log Kow used: 3.06 (estimated)

Volatilization from Water:

Henry LC: 1.33E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.042E+011 hours (4.343E+009 days)

Half-Life from Model Lake : 1.137E+012 hours (4.738E+010 days)

Removal In Wastewater Treatment:

Total removal: 6.23 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.11 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 0.00899 0.94 1000

Water 5.97 4.32e+003 1000

Soil 88.5 8.64e+003 1000

Sediment 5.48 3.89e+004 0

Persistence Time: 4.77e+003 hr

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