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CAS Number: 563-16-6
SMILES : CCC(C)(C)CCC
CHEM : 3,3-Dimethylhexane
MOL FOR: C8 H18
MOL WT : 114.23
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 26.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.52E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -126.1 deg C
BP (exp database): 111.9 deg C
VP (exp database): 2.86E+01 mm Hg (3.81E+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 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)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.627E-001 atm-m3/mole (4.688E+004 Pa-m3/mole)
VP: 26.4 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: 2.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.070
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5092
Biowin2 (Non-Linear Model) : 0.4166
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7346 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5295 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5898
Biowin6 (MITI Non-Linear Model): 0.7297
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2615
Ready Biodegradability Prediction: NO
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): 3.81E+003 Pa (28.6 mm Hg)
Log Koa (Koawin est ): 2.070
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.87E-010
Octanol/air (Koa) model: 2.88E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.84E-008
Mackay model : 6.29E-008
Octanol/air (Koa) model: 2.31E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.3798 E-12 cm3/molecule-sec
Half-Life = 2.442 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.305 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.57E-008 (Junge-Pankow, Mackay avg)
2.31E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 307.3 L/kg (MCI method)
Log Koc: 2.488 (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) = 0.2028 days (HL = 1.595 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.666 (BCF = 463.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.667 (BAF = 464.7)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 3.01 atm-m3/mole (estimated by Bond SAR Method)
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: 99.93 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 21.95 percent
Total to Air: 77.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 32.9 58.6 1000
Water 65.2 900 1000
Soil 0.734 1.8e+003 1000
Sediment 1.13 8.1e+003 0
Persistence Time: 120 hr