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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