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CAS Number: 516-95-0

SMILES : CC(CCCC(C)C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

CHEM :

MOL FOR: C27 H48 O1

MOL WT : 388.68

------------------------------ 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) = 8.82

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

Boiling Pt (deg C): 428.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 161.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.47E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 7.3E-008 (Modified Grain method)

MP (exp database): 185.5 deg C

Subcooled liquid VP: 2.6E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.47E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0003391

log Kow used: 8.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0026872 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.61E-004 atm-m3/mole (1.63E+001 Pa-m3/mole)

Group Method: 4.15E-005 atm-m3/mole (4.21E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 8.250E-007 atm-m3/mole (8.359E-002 Pa-m3/mole)

VP: 5.47E-010 mm Hg (source: MPBPVP)

WS: 0.000339 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.82 (KowWin est)

Log Kaw used: -2.182 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.002

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3534

Biowin2 (Non-Linear Model) : 0.0079

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0760 (months )

Biowin4 (Primary Survey Model) : 3.1095 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1533

Biowin6 (MITI Non-Linear Model): 0.0127

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1946

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): 3.47E-006 Pa (2.6E-008 mm Hg)

Log Koa (Koawin est ): 11.002

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

Mackay model : 0.865

Octanol/air (Koa) model: 0.0247

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.969

Mackay model : 0.986

Octanol/air (Koa) model: 0.664

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 47.9605 E-12 cm3/molecule-sec

Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.676 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.977 (Junge-Pankow, Mackay avg)

0.664 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.553E+006 L/kg (MCI method)

Log Koc: 6.191 (MCI method)

Koc : 2.468E+005 L/kg (Kow method)

Log Koc: 5.392 (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 = 3.230 (BCF = 1699 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.2401 days (HL = 173.8 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.533 (BCF = 341.3)

Log BAF Arnot-Gobas method (upper trophic) = 6.002 (BAF = 1.005e+006)

log Kow used: 8.82 (estimated)

Volatilization from Water:

Henry LC: 4.15E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 29.83 hours (1.243 days)

Half-Life from Model Lake : 490.7 hours (20.45 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 0.0804 5.35 1000

Water 7.89 1.44e+003 1000

Soil 65 2.88e+003 1000

Sediment 27 1.3e+004 0

Persistence Time: 2.47e+003 hr

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