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CAS Number: 107-83-5
SMILES : C(CCC)(C)C
CHEM : Pentane, 2-methyl-
MOL FOR: C6 H14
MOL WT : 86.18
------------------------------ 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) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 56.26 (Adapted Stein & Brown method)
Melting Pt (deg C): -105.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 208 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.78E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -153.7 deg C
BP (exp database): 60.2 deg C
VP (exp database): 2.11E+02 mm Hg (2.81E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 66.35
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 14 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.09 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.71E+000 atm-m3/mole (1.73E+005 Pa-m3/mole)
Group Method: 2.03E+000 atm-m3/mole (2.06E+005 Pa-m3/mole)
Exper Database: 1.71E+00 atm-m3/mole (1.73E+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: 3.555E-001 atm-m3/mole (3.602E+004 Pa-m3/mole)
VP: 208 mm Hg (source: MPBPVP)
WS: 66.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: 1.845 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7065
Biowin2 (Non-Linear Model) : 0.8563
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0087 (weeks )
Biowin4 (Primary Survey Model) : 3.7234 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5052
Biowin6 (MITI Non-Linear Model): 0.7017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4835
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6229
BioHC Half-Life (days) : 4.1967
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.81E+004 Pa (211 mm Hg)
Log Koa (Koawin est ): 1.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-010
Octanol/air (Koa) model: 5.69E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.85E-009
Mackay model : 8.53E-009
Octanol/air (Koa) model: 4.55E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4499 E-12 cm3/molecule-sec
Half-Life = 1.963 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.551 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.19E-009 (Junge-Pankow, Mackay avg)
4.55E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 110.6 L/kg (MCI method)
Log Koc: 2.044 (MCI method)
Koc : 610.3 L/kg (Kow method)
Log Koc: 2.786 (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 = 1.788 (BCF = 61.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1776 days (HL = 0.6643 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.027 (BCF = 106.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.027 (BAF = 106.5)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 1.71 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.9476 hours (56.86 min)
Half-Life from Model Lake : 88.18 hours (3.674 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.85 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 3.85 percent
Total to Air: 95.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 34.2 45.8 1000
Water 64.5 360 1000
Soil 0.85 720 1000
Sediment 0.403 3.24e+003 0
Persistence Time: 95.3 hr