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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