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CAS Num: 002613-61-8
SMILES : CC(CC(C)C)CC(C)C
CHEM : 2,4,6-TRIMETHYLHEPTANE
MOL FOR: C10 H22
MOL WT : 142.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 124.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -78.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.71 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 761 (Mean VP of Antoine & Grain methods)
BP (exp database): 147.6 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.2
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.43165 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: 1.17E+001 atm-m3/mole (1.19E+006 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: 8.909E-001 atm-m3/mole (9.027E+004 Pa-m3/mole)
VP: 5.71 mm Hg (source: MPBPVP)
WS: 1.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: 2.336 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.694
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6798
Biowin2 (Non-Linear Model) : 0.7287
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8847 (weeks )
Biowin4 (Primary Survey Model) : 3.6425 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2377
Biowin6 (MITI Non-Linear Model): 0.2839
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0073
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0111
BioHC Half-Life (days) : 10.2591
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 700 Pa (5.25 mm Hg)
Log Koa (Koawin est ): 2.694
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.29E-009
Octanol/air (Koa) model: 1.21E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.55E-007
Mackay model : 3.43E-007
Octanol/air (Koa) model: 9.71E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.3699 E-12 cm3/molecule-sec
Half-Life = 0.941 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.289 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.49E-007 (Junge-Pankow, Mackay avg)
9.71E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 903.5 L/kg (MCI method)
Log Koc: 2.956 (MCI method)
Koc : 2.318E+004 L/kg (Kow method)
Log Koc: 4.365 (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 = 2.987 (BCF = 970.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3448 days (HL = 2.212 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.921 (BCF = 832.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.932 (BAF = 855.2)
log Kow used: 5.03 (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: 99.97 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 48.55 percent
Total to Air: 51.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 23.8 22.6 1000
Water 72.7 360 1000
Soil 1.19 720 1000
Sediment 2.34 3.24e+003 0
Persistence Time: 84.7 hr