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CAS Number: 4390-04-9
SMILES : C(CC(CC(CC(C)(C)C)C)(C)C)(C)(C)C
CHEM : Nonane, 2,2,4,4,6,8,8-heptamethyl-
MOL FOR: C16 H34
MOL WT : 226.45
------------------------------ 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) = 7.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.271 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 36.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.002046
log Kow used: 7.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0021869 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E+001 atm-m3/mole (2.94E+006 Pa-m3/mole)
Group Method: 1.12E+002 atm-m3/mole (1.13E+007 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: 3.947E+001 atm-m3/mole (3.999E+006 Pa-m3/mole)
VP: 0.271 mm Hg (source: MPBPVP)
WS: 0.00205 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.79 (KowWin est)
Log Kaw used: 3.074 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0879
Biowin2 (Non-Linear Model) : 0.0046
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0624 (months )
Biowin4 (Primary Survey Model) : 3.0607 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3426
Biowin6 (MITI Non-Linear Model): 0.1898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9706
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 2.1316
BioHC Half-Life (days) : 135.3830
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 33.5 Pa (0.251 mm Hg)
Log Koa (Koawin est ): 4.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.96E-008
Octanol/air (Koa) model: 1.28E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.24E-006
Mackay model : 7.17E-006
Octanol/air (Koa) model: 1.02E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6797 E-12 cm3/molecule-sec
Half-Life = 1.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.788 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.2E-006 (Junge-Pankow, Mackay avg)
1.02E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.409E+004 L/kg (MCI method)
Log Koc: 4.149 (MCI method)
Koc : 5.762E+006 L/kg (Kow method)
Log Koc: 6.761 (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 = 3.736 (BCF = 5443 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4691 days (HL = 29.45 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.131 (BCF = 1352)
Log BAF Arnot-Gobas method (upper trophic) = 6.141 (BAF = 1.385e+006)
log Kow used: 7.79 (estimated)
Volatilization from Water:
Henry LC: 29 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.536 hours
Half-Life from Model Lake : 142.9 hours (5.956 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.38 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 63.30 percent
Total to Air: 35.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.1 29.6 1000
Water 70.3 1.44e+003 1000
Soil 0.723 2.88e+003 1000
Sediment 18.8 1.3e+004 0
Persistence Time: 225 hr