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CAS Number: 514-46-5

SMILES : CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C

CHEM :

MOL FOR: C30 H50 O1

MOL WT : 426.73

------------------------------ 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) = 10.79

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

Boiling Pt (deg C): 461.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 193.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.84E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 2.46E-008 (Modified Grain method)

MP (exp database): 140.5 deg C

Subcooled liquid VP: 2.7E-009 mm Hg (25 deg C, Mod-Grain method)

: 3.6E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.105e-006

log Kow used: 10.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0315e-005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 4.79E-004 atm-m3/mole (4.86E+001 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: 2.517E-005 atm-m3/mole (2.550E+000 Pa-m3/mole)

VP: 1.84E-010 mm Hg (source: MPBPVP)

WS: 4.1E-006 mg/L (source: WSKOWWIN)

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

Log Kow used: 10.79 (KowWin est)

Log Kaw used: -1.708 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.498

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0326

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.5676 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7478 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1270

Biowin6 (MITI Non-Linear Model): 0.0086

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.0338

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): 3.6E-007 Pa (2.7E-009 mm Hg)

Log Koa (Koawin est ): 12.498

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

Mackay model : 8.33

Octanol/air (Koa) model: 0.773

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.997

Mackay model : 0.999

Octanol/air (Koa) model: 0.984

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 229.7642 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.559 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec

Half-Life = 0.023 Days (at 7E11 mol/cm3)

Half-Life = 32.747 Min

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

0.984 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.975E+006 L/kg (MCI method)

Log Koc: 6.776 (MCI method)

Koc : 3.033E+006 L/kg (Kow method)

Log Koc: 6.482 (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 = 2.266 (BCF = 184.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 3.0176 days (HL = 1041 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.026 (BCF = 10.62)

Log BAF Arnot-Gobas method (upper trophic) = 4.655 (BAF = 4.516e+004)

log Kow used: 10.79 (estimated)

Volatilization from Water:

Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.633 hours

Half-Life from Model Lake : 223.8 hours (9.323 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.00379 0.367 1000

Water 6.26 4.32e+003 1000

Soil 92.2 8.64e+003 1000

Sediment 1.57 3.89e+004 0

Persistence Time: 4.56e+003 hr

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