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CAS Number: 590-35-2
SMILES : C(CCC)(C)(C)C
CHEM : Pentane, 2,2-dimethyl-
MOL FOR: C7 H16
MOL WT : 100.21
------------------------------ 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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 71.56 (Adapted Stein & Brown method)
Melting Pt (deg C): -86.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 99.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.33E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -123.8 deg C
BP (exp database): 79.2 deg C
VP (exp database): 1.05E+02 mm Hg (1.40E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 25
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 4.4 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4915 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E+000 atm-m3/mole (2.30E+005 Pa-m3/mole)
Group Method: 2.87E+000 atm-m3/mole (2.91E+005 Pa-m3/mole)
Exper Database: 3.15E+00 atm-m3/mole (3.19E+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: 5.258E-001 atm-m3/mole (5.328E+004 Pa-m3/mole)
VP: 99.7 mm Hg (source: MPBPVP)
WS: 25 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: 2.110 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.560
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5159
Biowin2 (Non-Linear Model) : 0.4657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7656 (weeks )
Biowin4 (Primary Survey Model) : 3.5497 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5821
Biowin6 (MITI Non-Linear Model): 0.7248
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2355
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9096
BioHC Half-Life (days) : 8.1200
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.4E+004 Pa (105 mm Hg)
Log Koa (Koawin est ): 1.560
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E-010
Octanol/air (Koa) model: 8.91E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.74E-009
Mackay model : 1.71E-008
Octanol/air (Koa) model: 7.13E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.2310 E-12 cm3/molecule-sec
Half-Life = 3.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 39.725 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.24E-008 (Junge-Pankow, Mackay avg)
7.13E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 156.8 L/kg (MCI method)
Log Koc: 2.195 (MCI method)
Koc : 1530 L/kg (Kow method)
Log Koc: 3.185 (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 = 2.087 (BCF = 122.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0637 days (HL = 1.158 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.388 (BCF = 244.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.389 (BAF = 244.6)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 3.15 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.022 hours
Half-Life from Model Lake : 95.08 hours (3.962 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.92 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 9.56 percent
Total to Air: 90.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 40.6 76.2 1000
Water 58.2 360 1000
Soil 0.734 720 1000
Sediment 0.464 3.24e+003 0
Persistence Time: 106 hr