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CAS Number: 513-35-9
SMILES : C(=CC)(C)C
CHEM : 2-Butene, 2-methyl-
MOL FOR: C5 H10
MOL WT : 70.14
------------------------------ 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) = 2.64
Log Kow (Exper. database match) = 2.67
Exper. Ref: ABRAHAM,MH ET AL. (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 46.92 (Adapted Stein & Brown method)
Melting Pt (deg C): -116.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 468 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.24E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -133.7 deg C
BP (exp database): 38.5 deg C
VP (exp database): 4.68E+02 mm Hg (6.24E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 206.1
log Kow used: 2.67 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 193 mg/L (25 deg C)
Exper. Ref: HINE,J & MOOKERJEE,PK (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 354.57 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.76E-001 atm-m3/mole (3.81E+004 Pa-m3/mole)
Group Method: 2.28E-001 atm-m3/mole (2.31E+004 Pa-m3/mole)
Exper Database: 2.24E-01 atm-m3/mole (2.27E+004 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: 2.096E-001 atm-m3/mole (2.123E+004 Pa-m3/mole)
VP: 468 mm Hg (source: MPBPVP)
WS: 206 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.67 (exp database)
Log Kaw used: 0.962 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7142
Biowin2 (Non-Linear Model) : 0.8821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0442 (weeks )
Biowin4 (Primary Survey Model) : 3.7465 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5109
Biowin6 (MITI Non-Linear Model): 0.6428
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5238
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.1925
BioHC Half-Life (days) : 1.5577
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.24E+004 Pa (468 mm Hg)
Log Koa (Koawin est ): 1.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.81E-011
Octanol/air (Koa) model: 1.25E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.74E-009
Mackay model : 3.85E-009
Octanol/air (Koa) model: 1E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.3080 E-12 cm3/molecule-sec
Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.470 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.79E-009 (Junge-Pankow, Mackay avg)
1E-009 (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 : 207.4 L/kg (Kow method)
Log Koc: 2.317 (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 = 1.429 (BCF = 26.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0622 days (HL = 0.8667 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.642 (BCF = 43.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.642 (BAF = 43.83)
log Kow used: 2.67 (expkow database)
Volatilization from Water:
Henry LC: 0.224 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.8568 hours (51.41 min)
Half-Life from Model Lake : 79.57 hours (3.315 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.87 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 1.36 percent
Total to Air: 97.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.981 0.533 1000
Water 96.6 360 1000
Soil 2.05 720 1000
Sediment 0.417 3.24e+003 0
Persistence Time: 63.7 hr