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CAS Number: 62108-31-0
SMILES : CCC(CC(C)(C)C)CC(C)(C)C
CHEM : HEPTANE, 4-ETHYL-2,2,6,6-TETRAMETHYL-
MOL FOR: C13 H28
MOL WT : 184.37
------------------------------ 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) = 6.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 173.09 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.82 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 242 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04912
log Kow used: 6.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.029542 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E+001 atm-m3/mole (1.26E+006 Pa-m3/mole)
Group Method: 3.30E+001 atm-m3/mole (3.34E+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: 8.989E+000 atm-m3/mole (9.108E+005 Pa-m3/mole)
VP: 1.82 mm Hg (source: MPBPVP)
WS: 0.0491 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.43 (KowWin est)
Log Kaw used: 2.705 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2919
Biowin2 (Non-Linear Model) : 0.0450
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3675 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2749 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3993
Biowin6 (MITI Non-Linear Model): 0.3376
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4773
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.6508
BioHC Half-Life (days) : 44.7519
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 221 Pa (1.66 mm Hg)
Log Koa (Koawin est ): 3.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-008
Octanol/air (Koa) model: 1.3E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.9E-007
Mackay model : 1.08E-006
Octanol/air (Koa) model: 1.04E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7560 E-12 cm3/molecule-sec
Half-Life = 1.222 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.659 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.87E-007 (Junge-Pankow, Mackay avg)
1.04E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3462 L/kg (MCI method)
Log Koc: 3.539 (MCI method)
Koc : 3.804E+005 L/kg (Kow method)
Log Koc: 5.580 (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 = 3.910 (BCF = 8119 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9666 days (HL = 9.259 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.347 (BCF = 2223)
Log BAF Arnot-Gobas method (upper trophic) = 4.323 (BAF = 2.105e+004)
log Kow used: 6.43 (estimated)
Volatilization from Water:
Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.386 hours
Half-Life from Model Lake : 129 hours (5.374 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.92 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 59.73 percent
Total to Air: 40.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 20.2 29.3 1000
Water 67 900 1000
Soil 0.976 1.8e+003 1000
Sediment 11.7 8.1e+003 0
Persistence Time: 125 hr