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CAS Number: 4555-56-0

SMILES : CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C

CHEM :

MOL FOR: C31 H52 O1

MOL WT : 440.76

------------------------------ 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) = 9.85

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

Boiling Pt (deg C): 436.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 182.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.27E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 8.36E-006 (Modified Grain method)

Subcooled liquid VP: 2.78E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000371 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.538e-006

log Kow used: 9.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00039935 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.52E-002 atm-m3/mole (5.59E+003 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: 5.562E-003 atm-m3/mole (5.635E+002 Pa-m3/mole)

VP: 6.27E-008 mm Hg (source: MPBPVP)

WS: 6.54E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.85 (KowWin est)

Log Kaw used: 0.353 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.497

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.7293

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.1559 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.4349 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0606

Biowin6 (MITI Non-Linear Model): 0.0012

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.9307

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): 0.000371 Pa (2.78E-006 mm Hg)

Log Koa (Koawin est ): 9.497

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

Mackay model : 0.00809

Octanol/air (Koa) model: 0.000771

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.226

Mackay model : 0.393

Octanol/air (Koa) model: 0.0581

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 131.9595 E-12 cm3/molecule-sec

Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.973 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):

0.31 (Junge-Pankow, Mackay avg)

0.0581 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.983E+007 L/kg (MCI method)

Log Koc: 7.475 (MCI method)

Koc : 1.918E+006 L/kg (Kow method)

Log Koc: 6.283 (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 = 2.725 (BCF = 531.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 3.3994 days (HL = 2508 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.001 (BCF = 100.2)

Log BAF Arnot-Gobas method (upper trophic) = 5.684 (BAF = 4.834e+005)

log Kow used: 9.85 (estimated)

Volatilization from Water:

Henry LC: 0.0552 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.165 hours

Half-Life from Model Lake : 199.7 hours (8.319 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.25 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00919 1.28 1000

Water 3.34 4.32e+003 1000

Soil 64.3 8.64e+003 1000

Sediment 32.4 3.89e+004 0

Persistence Time: 6.52e+003 hr

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