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CAS Number: 62108-26-3

SMILES : CCC(C)CC(C)CCCC(C)C

CHEM :

MOL FOR: C13 H28

MOL WT : 184.37

------------------------------ 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) = 6.51

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

Boiling Pt (deg C): 189.53 (Adapted Stein & Brown method)

Melting Pt (deg C): -42.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.848 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 113 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 0.04237

log Kow used: 6.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.013696 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.24E+001 atm-m3/mole (1.26E+006 Pa-m3/mole)

Group Method: 3.30E+001 atm-m3/mole (3.34E+006 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: 4.855E+000 atm-m3/mole (4.920E+005 Pa-m3/mole)

VP: 0.848 mm Hg (source: MPBPVP)

WS: 0.0424 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.51 (KowWin est)

Log Kaw used: 2.705 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.805

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6598

Biowin2 (Non-Linear Model) : 0.5964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7917 (weeks )

Biowin4 (Primary Survey Model) : 3.5817 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2608

Biowin6 (MITI Non-Linear Model): 0.2991

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0706

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 1.2103

BioHC Half-Life (days) : 16.2298

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

Vapor pressure (liquid/subcooled): 103 Pa (0.776 mm Hg)

Log Koa (Koawin est ): 3.805

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

Mackay model : 2.9E-008

Octanol/air (Koa) model: 1.57E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.05E-006

Mackay model : 2.32E-006

Octanol/air (Koa) model: 1.25E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.8937 E-12 cm3/molecule-sec

Half-Life = 0.673 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.076 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.68E-006 (Junge-Pankow, Mackay avg)

1.25E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5724 L/kg (MCI method)

Log Koc: 3.758 (MCI method)

Koc : 4.463E+005 L/kg (Kow method)

Log Koc: 5.650 (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 = 3.959 (BCF = 9102 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7622 days (HL = 5.784 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.134 (BCF = 1360)

Log BAF Arnot-Gobas method (upper trophic) = 3.866 (BAF = 7349)

log Kow used: 6.51 (estimated)

Volatilization from Water:

Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.386 hours

Half-Life from Model Lake : 129 hours (5.374 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.91 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 59.90 percent

Total to Air: 39.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 16.5 16.2 1000

Water 71.1 360 1000

Soil 1.71 720 1000

Sediment 10.7 3.24e+003 0

Persistence Time: 92 hr

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