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CAS Number: 64742-48-9

SMILES : CCCCCCCCC

CHEM : Naphtha (petroleum), hydrotreated heavy

MOL FOR: C9 H20

MOL WT : 128.26

------------------------------ 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) = 4.76

Log Kow (Exper. database match) = 5.65

Exper. Ref: DAYLIGHT (2003)

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

Boiling Pt (deg C): 142.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -56.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.96 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 661 (Mean VP of Antoine & Grain methods)

MP (exp database): -53.5 deg C

BP (exp database): 150.8 deg C

VP (exp database): 4.45E+00 mm Hg (5.93E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 0.4058

log Kow used: 5.65 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.22 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.28467 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.00E+000 atm-m3/mole (4.05E+005 Pa-m3/mole)

Group Method: 4.77E+000 atm-m3/mole (4.83E+005 Pa-m3/mole)

Exper Database: 3.40E+00 atm-m3/mole (3.45E+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: 2.063E+000 atm-m3/mole (2.090E+005 Pa-m3/mole)

VP: 4.96 mm Hg (source: MPBPVP)

WS: 0.406 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.65 (exp database)

Log Kaw used: 2.143 (exp database)

Log Koa (KOAWIN v1.10 estimate): 3.507

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9033

Biowin2 (Non-Linear Model) : 0.9924

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5124 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2008 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6773

Biowin6 (MITI Non-Linear Model): 0.8663

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2234

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8713

BioHC Half-Life (days) : 7.4345

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

Vapor pressure (liquid/subcooled): 593 Pa (4.45 mm Hg)

Log Koa (Koawin est ): 3.507

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

Mackay model : 5.06E-009

Octanol/air (Koa) model: 7.89E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.83E-007

Mackay model : 4.04E-007

Octanol/air (Koa) model: 6.31E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.6974 E-12 cm3/molecule-sec

Half-Life = 1.103 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.236 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.94E-007 (Junge-Pankow, Mackay avg)

6.31E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 796 L/kg (MCI method)

Log Koc: 2.901 (MCI method)

Koc : 8.003E+004 L/kg (Kow method)

Log Koc: 4.903 (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 = 2.021 (BCF = 104.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5983 days (HL = 3.965 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.481 (BCF = 3029)

Log BAF Arnot-Gobas method (upper trophic) = 3.881 (BAF = 7601)

log Kow used: 5.65 (expkow database)

Volatilization from Water:

Henry LC: 3.4 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.156 hours

Half-Life from Model Lake : 107.6 hours (4.482 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.92 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 56.95 percent

Total to Air: 42.80 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 29 25.2 1000

Water 68.1 208 1000

Soil 1.57 416 1000

Sediment 1.37 1.87e+003 0

Persistence Time: 72.2 hr

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