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CAS Number: 545-46-0

SMILES : C12C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC1(CO)CCC(C)C2C

CHEM :

MOL FOR: C30 H50 O2

MOL WT : 442.73

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 8.10

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

Boiling Pt (deg C): 500.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 212.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.74E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 7.66E-011 (Modified Grain method)

Subcooled liquid VP: 5.73E-011 mm Hg (25 deg C, Mod-Grain method)

: 7.63E-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): 0.0002014

log Kow used: 8.10 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.043322 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.31E-006 atm-m3/mole (6.39E-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: 1.660E-009 atm-m3/mole (1.682E-004 Pa-m3/mole)

VP: 5.74E-013 mm Hg (source: MPBPVP)

WS: 0.000201 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.10 (KowWin est)

Log Kaw used: -3.588 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.688

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0654

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.4801 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7007 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3661

Biowin6 (MITI Non-Linear Model): 0.0133

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.0175

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): 7.64E-009 Pa (5.73E-011 mm Hg)

Log Koa (Koawin est ): 11.688

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

Mackay model : 393

Octanol/air (Koa) model: 0.12

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 0.905

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 131.1229 E-12 cm3/molecule-sec

Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.979 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)

0.905 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.212E+005 L/kg (MCI method)

Log Koc: 5.717 (MCI method)

Koc : 3.824E+004 L/kg (Kow method)

Log Koc: 4.583 (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 = 3.586 (BCF = 3859 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.4921 days (HL = 310.5 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.271 (BCF = 1868)

Log BAF Arnot-Gobas method (upper trophic) = 6.733 (BAF = 5.405e+006)

log Kow used: 8.10 (estimated)

Volatilization from Water:

Henry LC: 6.31E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 197.4 hours (8.224 days)

Half-Life from Model Lake : 2330 hours (97.07 days)

Removal In Wastewater Treatment:

Total removal: 94.02 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 0.00894 1.28 1000

Water 3.5 4.32e+003 1000

Soil 67.2 8.64e+003 1000

Sediment 29.2 3.89e+004 0

Persistence Time: 6.46e+003 hr

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