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CAS Number: 107-01-7
SMILES : C(=CC)C
CHEM : 2-Butene
MOL FOR: C4 H8
MOL WT : 56.11
------------------------------ 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) = 2.09
Log Kow (Exper. database match) = 2.33
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.33
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 2.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 27.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -120.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.73E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.31E+005 (Mean VP of Antoine & Grain methods)
MP (exp database): -105.5 deg C
BP (exp database): 0.8 deg C
VP (exp database): 1.76E+03 mm Hg (2.35E+005 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 423.5
log Kow used: 2.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 659 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol (Exper. database match) = 511 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 594.38 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.40E-001 atm-m3/mole (2.43E+004 Pa-m3/mole)
Group Method: 1.54E-001 atm-m3/mole (1.56E+004 Pa-m3/mole)
Exper Database: 2.31E-01 atm-m3/mole (2.34E+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: 1.325E-001 atm-m3/mole (1.342E+004 Pa-m3/mole)
VP: 1.73E+003 mm Hg (source: MPBPVP)
WS: 424 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.31 (exp database)
Log Kaw used: 0.975 (exp database)
Log Koa (KOAWIN v1.10 estimate): 1.335
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8293
Biowin2 (Non-Linear Model) : 0.9830
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3735 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0359 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5584
Biowin6 (MITI Non-Linear Model): 0.7314
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2122
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.2827
BioHC Half-Life (days) : 1.9174
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.35E+005 Pa (1.76E+003 mm Hg)
Log Koa (Koawin est ): 1.335
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E-011
Octanol/air (Koa) model: 5.31E-012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.62E-010
Mackay model : 1.02E-009
Octanol/air (Koa) model: 4.25E-010
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.6720 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 64.2720 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.265 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.997 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.42E-010 (Junge-Pankow, Mackay avg)
4.25E-010 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.6 L/kg (MCI method)
Log Koc: 1.598 (MCI method)
Koc : 101 L/kg (Kow method)
Log Koc: 2.004 (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 = 1.191 (BCF = 15.53 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2490 days (HL = 0.5637 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.304 (BCF = 20.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.304 (BAF = 20.13)
log Kow used: 2.31 (expkow database)
Volatilization from Water:
Henry LC: 0.231 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.7663 hours (45.98 min)
Half-Life from Model Lake : 71.17 hours (2.965 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.90 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.74 percent
Total to Air: 98.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.99 1.38 1000
Water 94.6 208 1000
Soil 2.14 416 1000
Sediment 0.298 1.87e+003 0
Persistence Time: 51.6 hr