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CAS Number: 6199-67-3

SMILES : CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)

C)O)C)C)C)O)O

CHEM :

MOL FOR: C32 H46 O8

MOL WT : 558.72

------------------------------ 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) = 3.40

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

Boiling Pt (deg C): 654.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 284.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.57E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 2.1E-017 (Modified Grain method)

Subcooled liquid VP: 1.19E-016 mm Hg (25 deg C, Mod-Grain method)

: 1.58E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.376

log Kow used: 3.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.2634 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 : 5.91E-013 atm-m3/mole (5.99E-008 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: 3.070E-019 atm-m3/mole (3.110E-014 Pa-m3/mole)

VP: 1.57E-019 mm Hg (source: MPBPVP)

WS: 0.376 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.40 (KowWin est)

Log Kaw used: -10.617 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.017

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1099

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.0845 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.5422 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6383

Biowin6 (MITI Non-Linear Model): 0.0242

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.1271

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): 1.59E-014 Pa (1.19E-016 mm Hg)

Log Koa (Koawin est ): 14.017

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

Mackay model : 1.89E+008

Octanol/air (Koa) model: 25.5

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 = 189.2249 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 196.0649 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.655 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 : 6741 L/kg (MCI method)

Log Koc: 3.829 (MCI method)

Koc : 203.4 L/kg (Kow method)

Log Koc: 2.308 (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 = 1.908 (BCF = 80.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3270 days (HL = 0.04709 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.277 (BCF = 18.94)

Log BAF Arnot-Gobas method (upper trophic) = 1.277 (BAF = 18.94)

log Kow used: 3.40 (estimated)

Volatilization from Water:

Henry LC: 5.91E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.342E+009 hours (9.757E+007 days)

Half-Life from Model Lake : 2.555E+010 hours (1.064E+009 days)

Removal In Wastewater Treatment:

Total removal: 10.95 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.78 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 0.00954 0.991 1000

Water 6.08 4.32e+003 1000

Soil 89.3 8.64e+003 1000

Sediment 4.58 3.89e+004 0

Persistence Time: 4.73e+003 hr

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