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CAS Number: 173075-45-1

SMILES : CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

CHEM :

MOL FOR: C30 H44 O4

MOL WT : 468.68

------------------------------ 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) = 7.99

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

Boiling Pt (deg C): 561.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 241.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.31E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 4.42E-010 (Modified Grain method)

Subcooled liquid VP: 7.28E-010 mm Hg (25 deg C, Mod-Grain method)

: 9.71E-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): 0.0004257

log Kow used: 7.99 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00036273 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones-acid

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

Bond Method : 3.04E-012 atm-m3/mole (3.08E-007 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: 4.795E-009 atm-m3/mole (4.859E-004 Pa-m3/mole)

VP: 3.31E-012 mm Hg (source: MPBPVP)

WS: 0.000426 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.99 (KowWin est)

Log Kaw used: -9.906 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.896

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1250

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.6346 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.8989 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2251

Biowin6 (MITI Non-Linear Model): 0.0136

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.6034

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): 9.71E-008 Pa (7.28E-010 mm Hg)

Log Koa (Koawin est ): 17.896

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

Mackay model : 30.9

Octanol/air (Koa) model: 1.93E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 186.4766 E-12 cm3/molecule-sec

Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.688 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec

Half-Life = 0.134 Days (at 7E11 mol/cm3)

Half-Life = 3.224 Hrs

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.947E+004 L/kg (MCI method)

Log Koc: 4.900 (MCI method)

Koc : 9.256E+004 L/kg (Kow method)

Log Koc: 4.966 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.7757 days (HL = 59.67 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.944 (BCF = 878.7)

Log BAF Arnot-Gobas method (upper trophic) = 5.990 (BAF = 9.767e+005)

log Kow used: 7.99 (estimated)

Volatilization from Water:

Henry LC: 3.04E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.169E+008 hours (1.737E+007 days)

Half-Life from Model Lake : 4.548E+009 hours (1.895E+008 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 0.00453 0.965 1000

Water 4.49 4.32e+003 1000

Soil 87.9 8.64e+003 1000

Sediment 7.61 3.89e+004 0

Persistence Time: 6.31e+003 hr

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