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CAS Number: 1812-63-1

SMILES : CC(=C)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C

CHEM :

MOL FOR: C30 H48 O1

MOL WT : 424.72

------------------------------ 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) = 8.72

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

Boiling Pt (deg C): 447.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 188.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.91E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 3.88E-006 (Modified Grain method)

Subcooled liquid VP: 1.49E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000199 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.638e-005

log Kow used: 8.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0012396 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.53E-003 atm-m3/mole (1.55E+002 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: 2.129E-004 atm-m3/mole (2.157E+001 Pa-m3/mole)

VP: 2.91E-008 mm Hg (source: MPBPVP)

WS: 7.64E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.72 (KowWin est)

Log Kaw used: -1.204 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.924

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3675

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.1775 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4456 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1792

Biowin6 (MITI Non-Linear Model): 0.0067

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.9339

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): 0.000199 Pa (1.49E-006 mm Hg)

Log Koa (Koawin est ): 9.924

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

Mackay model : 0.0151

Octanol/air (Koa) model: 0.00206

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.353

Mackay model : 0.547

Octanol/air (Koa) model: 0.142

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 91.7505 E-12 cm3/molecule-sec

Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.399 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.45 (Junge-Pankow, Mackay avg)

0.142 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.644E+006 L/kg (MCI method)

Log Koc: 6.937 (MCI method)

Koc : 8.79E+005 L/kg (Kow method)

Log Koc: 5.944 (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 = 3.280 (BCF = 1905 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.8319 days (HL = 679 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.912 (BCF = 816.3)

Log BAF Arnot-Gobas method (upper trophic) = 6.527 (BAF = 3.364e+006)

log Kow used: 8.72 (estimated)

Volatilization from Water:

Henry LC: 0.00153 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.892 hours

Half-Life from Model Lake : 204.3 hours (8.515 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 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 0.0132 2.49 1000

Water 1.72 4.32e+003 1000

Soil 50.3 8.64e+003 1000

Sediment 48 3.89e+004 0

Persistence Time: 8.58e+003 hr

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