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CAS Number: 565-75-3
SMILES : C(C(C(C)C)C)(C)C
CHEM : Pentane, 2,3,4-trimethyl-
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) = 4.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 76.32 (Adapted Stein & Brown method)
Melting Pt (deg C): -103.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 24.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.29E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -109.2 deg C
BP (exp database): 113.5 deg C
VP (exp database): 2.71E+01 mm Hg (3.61E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.63
log Kow used: 4.05 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.3 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1096 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: 5.87E+000 atm-m3/mole (5.95E+005 Pa-m3/mole)
Exper Database: 1.77E+00 atm-m3/mole (1.79E+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: 3.492E-001 atm-m3/mole (3.539E+004 Pa-m3/mole)
VP: 24.7 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.05 (KowWin est)
Log Kaw used: 1.860 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.190
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6932
Biowin2 (Non-Linear Model) : 0.8000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9467 (weeks )
Biowin4 (Primary Survey Model) : 3.6829 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2223
Biowin6 (MITI Non-Linear Model): 0.2740
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0593
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8783
BioHC Half-Life (days) : 7.5563
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.61E+003 Pa (27.1 mm Hg)
Log Koa (Koawin est ): 2.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-010
Octanol/air (Koa) model: 3.8E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3E-008
Mackay model : 6.64E-008
Octanol/air (Koa) model: 3.04E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.5438 E-12 cm3/molecule-sec
Half-Life = 1.252 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.023 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.82E-008 (Junge-Pankow, Mackay avg)
3.04E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 283.3 L/kg (MCI method)
Log Koc: 2.452 (MCI method)
Koc : 3270 L/kg (Kow method)
Log Koc: 3.515 (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 = 2.339 (BCF = 218.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0665 days (HL = 1.165 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.540 (BCF = 346.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.540 (BAF = 346.7)
log Kow used: 4.05 (estimated)
Volatilization from Water:
Henry LC: 1.77 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: 99.87 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 18.60 percent
Total to Air: 81.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 31 36.7 1000
Water 67.1 360 1000
Soil 1.09 720 1000
Sediment 0.835 3.24e+003 0
Persistence Time: 91.6 hr