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CAS Num: 000078-78-4
SMILES : C(CC)(C)C
CHEM : Butane, 2-methyl-
MOL FOR: C5 H12
MOL WT : 72.15
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 30.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -119.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 688 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.18E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -159.9 deg C
BP (exp database): 27.8 deg C
VP (exp database): 6.89E+02 mm Hg (9.19E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 184.6
log Kow used: 2.72 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 48 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.742 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E+000 atm-m3/mole (1.30E+005 Pa-m3/mole)
Group Method: 1.44E+000 atm-m3/mole (1.46E+005 Pa-m3/mole)
Exper Database: 1.40E+00 atm-m3/mole (1.42E+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: 3.538E-001 atm-m3/mole (3.585E+004 Pa-m3/mole)
VP: 688 mm Hg (source: MPBPVP)
WS: 185 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.72 (KowWin est)
Log Kaw used: 1.758 (exp database)
Log Koa (KOAWIN v1.10 estimate): 0.962
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7132
Biowin2 (Non-Linear Model) : 0.8791
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0397 (weeks )
Biowin4 (Primary Survey Model) : 3.7436 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4975
Biowin6 (MITI Non-Linear Model): 0.6965
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4575
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5565
BioHC Half-Life (days) : 3.6017
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.19E+004 Pa (689 mm Hg)
Log Koa (Koawin est ): 0.962
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.27E-011
Octanol/air (Koa) model: 2.25E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.18E-009
Mackay model : 2.61E-009
Octanol/air (Koa) model: 1.8E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.0369 E-12 cm3/molecule-sec
Half-Life = 2.650 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 31.795 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.9E-009 (Junge-Pankow, Mackay avg)
1.8E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 60.7 L/kg (MCI method)
Log Koc: 1.783 (MCI method)
Koc : 229.2 L/kg (Kow method)
Log Koc: 2.360 (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 = 1.464 (BCF = 29.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3168 days (HL = 0.4822 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.638 (BCF = 43.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.638 (BAF = 43.5)
log Kow used: 2.72 (estimated)
Volatilization from Water:
Henry LC: 1.4 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8671 hours (52.03 min)
Half-Life from Model Lake : 80.68 hours (3.362 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.82 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 1.46 percent
Total to Air: 98.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 39 65.8 1000
Water 60 360 1000
Soil 0.754 720 1000
Sediment 0.259 3.24e+003 0
Persistence Time: 102 hr