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CAS Number: 17301-94-9

SMILES : CCCCCC(C)CCC

CHEM : NONANE, 4-METHYL-

MOL FOR: C10 H22

MOL WT : 142.29

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.18

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

Boiling Pt (deg C): 151.50 (Adapted Stein & Brown method)

Melting Pt (deg C): -55.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.54 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 339 (Mean VP of Antoine & Grain methods)

MP (exp database): -99 deg C

BP (exp database): 165.7 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.8985

log Kow used: 5.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.15369 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.30E+000 atm-m3/mole (5.37E+005 Pa-m3/mole)

Group Method: 8.10E+000 atm-m3/mole (8.21E+005 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: 5.293E-001 atm-m3/mole (5.363E+004 Pa-m3/mole)

VP: 2.54 mm Hg (source: MPBPVP)

WS: 0.898 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.18 (KowWin est)

Log Kaw used: 2.336 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.844

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7882

Biowin2 (Non-Linear Model) : 0.9444

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1831 (weeks )

Biowin4 (Primary Survey Model) : 3.9115 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5359

Biowin6 (MITI Non-Linear Model): 0.7218

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2697

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8885

BioHC Half-Life (days) : 7.7359

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

Vapor pressure (liquid/subcooled): 309 Pa (2.32 mm Hg)

Log Koa (Koawin est ): 2.844

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

Mackay model : 9.7E-009

Octanol/air (Koa) model: 1.71E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.5E-007

Mackay model : 7.76E-007

Octanol/air (Koa) model: 1.37E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.3867 E-12 cm3/molecule-sec

Half-Life = 0.939 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.272 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.63E-007 (Junge-Pankow, Mackay avg)

1.37E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1277 L/kg (MCI method)

Log Koc: 3.106 (MCI method)

Koc : 3.128E+004 L/kg (Kow method)

Log Koc: 4.495 (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 v3.00):

Log BCF from regression-based method = 3.084 (BCF = 1213 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4131 days (HL = 2.589 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.988 (BCF = 973.6)

Log BAF Arnot-Gobas method (upper trophic) = 3.010 (BAF = 1023)

log Kow used: 5.18 (estimated)

Volatilization from Water:

Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.217 hours

Half-Life from Model Lake : 113.3 hours (4.721 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.96 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 51.42 percent

Total to Air: 48.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 23.5 22.5 1000

Water 72 360 1000

Soil 1.34 720 1000

Sediment 3.13 3.24e+003 0

Persistence Time: 85.5 hr

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