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CAS Number: 76035-62-6

SMILES : CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)(C)C(=O)O

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) = 7.95

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

Boiling Pt (deg C): 525.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 224.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.29E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 3.05E-011 (Modified Grain method)

Subcooled liquid VP: 3.13E-011 mm Hg (25 deg C, Mod-Grain method)

: 4.18E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.001748

log Kow used: 7.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.082343 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 9.66E-010 atm-m3/mole (9.79E-005 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: 7.873E-011 atm-m3/mole (7.977E-006 Pa-m3/mole)

VP: 2.29E-013 mm Hg (source: MPBPVP)

WS: 0.00175 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.95 (KowWin est)

Log Kaw used: -7.403 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.353

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3420

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4417 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7832 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3575

Biowin6 (MITI Non-Linear Model): 0.0161

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.5226

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): 4.17E-009 Pa (3.13E-011 mm Hg)

Log Koa (Koawin est ): 15.353

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

Mackay model : 719

Octanol/air (Koa) model: 553

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 = 123.0250 E-12 cm3/molecule-sec

Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.043 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 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 : 3.548E+005 L/kg (MCI method)

Log Koc: 5.550 (MCI method)

Koc : 1.386E+004 L/kg (Kow method)

Log Koc: 4.142 (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) = 2.6027 days (HL = 400.6 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.408 (BCF = 2559)

Log BAF Arnot-Gobas method (upper trophic) = 6.857 (BAF = 7.193e+006)

log Kow used: 7.95 (estimated)

Volatilization from Water:

Henry LC: 9.66E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.295E+006 hours (5.397E+004 days)

Half-Life from Model Lake : 1.413E+007 hours (5.888E+005 days)

Removal In Wastewater Treatment:

Total removal: 94.01 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 0.00939 1.34 1000

Water 3.64 4.32e+003 1000

Soil 68.4 8.64e+003 1000

Sediment 27.9 3.89e+004 0

Persistence Time: 6.36e+003 hr

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