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CAS Num: 000590-73-8
SMILES : CC(C)(C)CCCC
CHEM : 2,2-Dimethylhexane
MOL FOR: C8 H18
MOL WT : 114.23
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 96.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -74.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 32.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.35E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -121.1 deg C
BP (exp database): 106.8 deg C
VP (exp database): 3.40E+01 mm Hg (4.53E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.576
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.2 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1489 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.01E+000 atm-m3/mole (3.05E+005 Pa-m3/mole)
Group Method: 4.06E+000 atm-m3/mole (4.11E+005 Pa-m3/mole)
Exper Database: 3.68E+01 atm-m3/mole (3.73E+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: 5.713E-001 atm-m3/mole (5.789E+004 Pa-m3/mole)
VP: 32.6 mm Hg (source: MPBPVP)
WS: 8.58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: 3.177 (exp database)
Log Koa (KOAWIN v1.10 estimate): 0.983
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6177
Biowin2 (Non-Linear Model) : 0.8186
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0330 (weeks )
Biowin4 (Primary Survey Model) : 3.7986 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5898
Biowin6 (MITI Non-Linear Model): 0.7297
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0562
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9760
BioHC Half-Life (days) : 9.4614
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.53E+003 Pa (34 mm Hg)
Log Koa (Koawin est ): 0.983
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.62E-010
Octanol/air (Koa) model: 2.36E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.39E-008
Mackay model : 5.29E-008
Octanol/air (Koa) model: 1.89E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6440 E-12 cm3/molecule-sec
Half-Life = 2.303 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.84E-008 (Junge-Pankow, Mackay avg)
1.89E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 285.7 L/kg (MCI method)
Log Koc: 2.456 (MCI method)
Koc : 4074 L/kg (Kow method)
Log Koc: 3.610 (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 = 2.411 (BCF = 257.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2369 days (HL = 1.726 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.689 (BCF = 489)
Log BAF Arnot-Gobas method (upper trophic) = 2.690 (BAF = 490.1)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 36.8 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.091 hours
Half-Life from Model Lake : 101.5 hours (4.23 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.99 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 21.94 percent
Total to Air: 77.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 36.1 53.1 1000
Water 62.4 360 1000
Soil 0.696 720 1000
Sediment 0.782 3.24e+003 0
Persistence Time: 98.5 hr