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CAS Number: 83329-14-0

SMILES : Cc1cc(cc(c1C(=O)OC2CC3(C2(C(=CC4C3CC(C4)(C)C)C(=O))O)C)O)OC

CHEM :

MOL FOR: C24 H30 O6

MOL WT : 414.50

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

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) = 4.73

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

Boiling Pt (deg C): 512.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 218.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.82E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 9.09E-011 (Modified Grain method)

Subcooled liquid VP: 7.89E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.05E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.77

log Kow used: 4.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.1491 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

Vinyl/Allyl Alcohols

Vinyl/Allyl Aldehydes

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

Bond Method : 1.89E-014 atm-m3/mole (1.91E-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: 1.343E-013 atm-m3/mole (1.361E-008 Pa-m3/mole)

VP: 6.82E-013 mm Hg (source: MPBPVP)

WS: 2.77 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.73 (KowWin est)

Log Kaw used: -12.112 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.842

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7596

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7328 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.2633 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8587

Biowin6 (MITI Non-Linear Model): 0.4335

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8096

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): 1.05E-008 Pa (7.89E-011 mm Hg)

Log Koa (Koawin est ): 16.842

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

Mackay model : 285

Octanol/air (Koa) model: 1.71E+004

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 = 258.6269 E-12 cm3/molecule-sec

Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 29.777 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec

Half-Life = 6.297 Days (at 7E11 mol/cm3)

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 : 765.1 L/kg (MCI method)

Log Koc: 2.884 (MCI method)

Koc : 1142 L/kg (Kow method)

Log Koc: 3.058 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.107E-002 L/mol-sec

Kb Half-Life at pH 8: 195.336 days

Kb Half-Life at pH 7: 5.348 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.791 (BCF = 618 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8469 days (HL = 0.1423 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.780 (BCF = 60.25)

Log BAF Arnot-Gobas method (upper trophic) = 1.780 (BAF = 60.25)

log Kow used: 4.73 (estimated)

Volatilization from Water:

Henry LC: 1.89E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.307E+010 hours (2.628E+009 days)

Half-Life from Model Lake : 6.88E+011 hours (2.867E+010 days)

Removal In Wastewater Treatment:

Total removal: 67.35 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 66.74 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 0.000552 0.986 1000

Water 5.62 4.32e+003 1000

Soil 94.1 8.64e+003 1000

Sediment 0.324 3.89e+004 0

Persistence Time: 6.91e+003 hr

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