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CAS Number: 35241-40-8

SMILES : CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C)C

CHEM :

MOL FOR: C20 H32

MOL WT : 272.48

------------------------------ 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) = 7.70

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

Boiling Pt (deg C): 322.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 94.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000242 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0323 (Modified Grain method)

Subcooled liquid VP: 0.00113 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.001371

log Kow used: 7.70 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0078434 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.21E+000 atm-m3/mole (1.22E+005 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: 6.328E-002 atm-m3/mole (6.412E+003 Pa-m3/mole)

VP: 0.000242 mm Hg (source: MPBPVP)

WS: 0.00137 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.70 (KowWin est)

Log Kaw used: 1.694 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.006

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2500

Biowin2 (Non-Linear Model) : 0.0133

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1728 (months )

Biowin4 (Primary Survey Model) : 3.1477 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1438

Biowin6 (MITI Non-Linear Model): 0.0346

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1843

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 3.8287

BioHC Half-Life (days) : 6740.2139

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.151 Pa (0.00113 mm Hg)

Log Koa (Koawin est ): 6.006

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

Mackay model : 1.99E-005

Octanol/air (Koa) model: 2.49E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000719

Mackay model : 0.00159

Octanol/air (Koa) model: 1.99E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 277.2713 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.775 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec

Half-Life = 0.001 Days (at 7E11 mol/cm3)

Half-Life = 1.650 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00115 (Junge-Pankow, Mackay avg)

1.99E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.957E+005 L/kg (MCI method)

Log Koc: 5.471 (MCI method)

Koc : 4.813E+006 L/kg (Kow method)

Log Koc: 6.682 (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 = 3.782 (BCF = 6057 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.0155 days (HL = 103.6 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.335 (BCF = 2163)

Log BAF Arnot-Gobas method (upper trophic) = 6.457 (BAF = 2.862e+006)

log Kow used: 7.70 (estimated)

Volatilization from Water:

Henry LC: 1.21 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.685 hours

Half-Life from Model Lake : 156.8 hours (6.533 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 95.85 percent

Total biodegradation: 0.59 percent

Total sludge adsorption: 82.90 percent

Total to Air: 12.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00201 0.0267 1000

Water 10.3 1.44e+003 1000

Soil 28.1 2.88e+003 1000

Sediment 61.6 1.3e+004 0

Persistence Time: 1.27e+003 hr

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