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CAS Number: 78824-30-3

SMILES : O=C1C2(C(=O)C(C(=O)C1(CC(CC=C(C)C)C2(C)C)CC(C(=C)C)CC=C(C)C)=C(O)c3cc

c(O)c(O)c3)CC=C(C)C

CHEM :

MOL FOR: C38 H50 O6

MOL WT : 602.82

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 12.28

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

Boiling Pt (deg C): 748.29 (Adapted Stein & Brown method)

Melting Pt (deg C): 328.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.28E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 1.24E-019 (Modified Grain method)

Subcooled liquid VP: 2.52E-018 mm Hg (25 deg C, Mod-Grain method)

: 3.37E-016 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.896e-008

log Kow used: 12.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.417e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Alcohols

Phenols, Poly

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

Bond Method : 1.80E-022 atm-m3/mole (1.82E-017 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: 3.882E-014 atm-m3/mole (3.934E-009 Pa-m3/mole)

VP: 9.28E-022 mm Hg (source: MPBPVP)

WS: 1.9E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.28 (KowWin est)

Log Kaw used: -20.133 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 32.413

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3196

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4360 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.6599 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0029

Biowin6 (MITI Non-Linear Model): 0.0011

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.5606

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): 3.36E-016 Pa (2.52E-018 mm Hg)

Log Koa (Koawin est ): 32.413

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

Mackay model : 8.93E+009

Octanol/air (Koa) model: 6.35E+019

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 = 445.9232 E-12 cm3/molecule-sec

Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.270 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 132.299988 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 12.473 Min

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 : 2.676E+007 L/kg (MCI method)

Log Koc: 7.427 (MCI method)

Koc : 1.074E+008 L/kg (Kow method)

Log Koc: 8.031 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.535 (BCF = 34.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.9834 days (HL = 96.25 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.011 (BCF = 0.9745)

Log BAF Arnot-Gobas method (upper trophic) = 2.270 (BAF = 186.1)

log Kow used: 12.28 (estimated)

Volatilization from Water:

Henry LC: 1.8E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.986E+018 hours (3.328E+017 days)

Half-Life from Model Lake : 8.712E+019 hours (3.63E+018 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.000245 0.153 1000

Water 4.24 4.32e+003 1000

Soil 95.6 8.64e+003 1000

Sediment 0.154 3.89e+004 0

Persistence Time: 7.3e+003 hr

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