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CAS Number: 13475-82-6
SMILES : C(CC(CC(C)(C)C)C)(C)(C)C
CHEM : Heptane, 2,2,4,6,6-pentamethyl-
MOL FOR: C12 H26
MOL WT : 170.34
------------------------------ 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) = 5.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 151.54 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.46 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 195 (Mean VP of Antoine & Grain methods)
MP (exp database): -67 deg C
BP (exp database): 177.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1508
log Kow used: 5.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.093991 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.35E+000 atm-m3/mole (9.47E+005 Pa-m3/mole)
Group Method: 2.34E+001 atm-m3/mole (2.37E+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: 2.170E+000 atm-m3/mole (2.199E+005 Pa-m3/mole)
VP: 1.46 mm Hg (source: MPBPVP)
WS: 0.151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.94 (KowWin est)
Log Kaw used: 2.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.358
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2986
Biowin2 (Non-Linear Model) : 0.0543
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2951 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3916
Biowin6 (MITI Non-Linear Model): 0.3321
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5033
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5844
BioHC Half-Life (days) : 38.4070
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 179 Pa (1.34 mm Hg)
Log Koa (Koawin est ): 3.358
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E-008
Octanol/air (Koa) model: 5.6E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.06E-007
Mackay model : 1.34E-006
Octanol/air (Koa) model: 4.48E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9321 E-12 cm3/molecule-sec
Half-Life = 1.543 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.75E-007 (Junge-Pankow, Mackay avg)
4.48E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1815 L/kg (MCI method)
Log Koc: 3.259 (MCI method)
Koc : 1.429E+005 L/kg (Kow method)
Log Koc: 5.155 (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 = 3.585 (BCF = 3850 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8274 days (HL = 6.721 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.242 (BCF = 1745)
Log BAF Arnot-Gobas method (upper trophic) = 3.559 (BAF = 3620)
log Kow used: 5.94 (estimated)
Volatilization from Water:
Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.332 hours
Half-Life from Model Lake : 124 hours (5.165 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.96 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 58.38 percent
Total to Air: 41.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 25.2 37 1000
Water 67.3 900 1000
Soil 0.887 1.8e+003 1000
Sediment 6.61 8.1e+003 0
Persistence Time: 119 hr