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CAS Number: 14226-18-7

SMILES : CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)(C)CO

CHEM :

MOL FOR: C30 H48 O3

MOL WT : 456.72

------------------------------ 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) = 7.08

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

Boiling Pt (deg C): 530.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 226.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.32E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 5.76E-012 (Modified Grain method)

Subcooled liquid VP: 6.33E-012 mm Hg (25 deg C, Mod-Grain method)

: 8.44E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.001223

log Kow used: 7.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.17388 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.28E-009 atm-m3/mole (1.30E-004 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: 2.123E-011 atm-m3/mole (2.151E-006 Pa-m3/mole)

VP: 4.32E-014 mm Hg (source: MPBPVP)

WS: 0.00122 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.08 (KowWin est)

Log Kaw used: -7.281 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.361

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2492

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.2146 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.5048 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4849

Biowin6 (MITI Non-Linear Model): 0.0385

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.8225

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): 8.44E-010 Pa (6.33E-012 mm Hg)

Log Koa (Koawin est ): 14.361

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

Mackay model : 3.55E+003

Octanol/air (Koa) model: 56.4

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 = 115.4182 E-12 cm3/molecule-sec

Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.112 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

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 : 5.527E+004 L/kg (MCI method)

Log Koc: 4.742 (MCI method)

Koc : 1.637E+004 L/kg (Kow method)

Log Koc: 4.214 (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 = 4.087 (BCF = 1.221e+004 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.6388 days (HL = 43.53 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.548 (BCF = 3534)

Log BAF Arnot-Gobas method (upper trophic) = 5.974 (BAF = 9.423e+005)

log Kow used: 7.08 (estimated)

Volatilization from Water:

Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.775E+005 hours (4.073E+004 days)

Half-Life from Model Lake : 1.066E+007 hours (4.443E+005 days)

Removal In Wastewater Treatment:

Total removal: 93.88 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.10 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 0.0152 2.04 1000

Water 4.44 4.32e+003 1000

Soil 77 8.64e+003 1000

Sediment 18.5 3.89e+004 0

Persistence Time: 5.76e+003 hr

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