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CAS Number: 564-02-3
SMILES : CC(C)(C)C(C)CC
CHEM : 2,2,3-Trimethylpentane
MOL FOR: C8 H18
MOL WT : 114.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 81.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -85.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 28.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.81E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -112.2 deg C
BP (exp database): 110 deg C
VP (exp database): 3.21E+01 mm Hg (4.28E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.91
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.4 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6014 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 4.88E+000 atm-m3/mole (4.95E+005 Pa-m3/mole)
Exper Database: 2.01E+00 atm-m3/mole (2.04E+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: 4.338E-001 atm-m3/mole (4.395E+004 Pa-m3/mole)
VP: 28.6 mm Hg (source: MPBPVP)
WS: 9.91 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: 1.915 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.175
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) : 0.4407
Biowin6 (MITI Non-Linear Model): 0.5134
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0359
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0373
BioHC Half-Life (days) : 10.8957
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.28E+003 Pa (32.1 mm Hg)
Log Koa (Koawin est ): 2.175
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.01E-010
Octanol/air (Koa) model: 3.67E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.53E-008
Mackay model : 5.61E-008
Octanol/air (Koa) model: 2.94E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.9202 E-12 cm3/molecule-sec
Half-Life = 2.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.086 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.07E-008 (Junge-Pankow, Mackay avg)
2.94E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 259.8 L/kg (MCI method)
Log Koc: 2.415 (MCI method)
Koc : 3543 L/kg (Kow method)
Log Koc: 3.549 (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 = 2.363 (BCF = 230.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1857 days (HL = 1.534 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.632 (BCF = 428.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.632 (BAF = 428.8)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 2.01 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: 99.89 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 19.79 percent
Total to Air: 80.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 31.6 52.2 1000
Water 66.6 900 1000
Soil 0.799 1.8e+003 1000
Sediment 0.988 8.1e+003 0
Persistence Time: 117 hr