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CAS Num: 000674-76-0
SMILES : CC=CC(C)C
CHEM : trans-4-Methyl-2-pentene
MOL FOR: C6 H12
MOL WT : 84.16
------------------------------ 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) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 64.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -106.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 218 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.91E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -120 deg C
BP (exp database): 59 deg C
VP (exp database): 2.07E+02 mm Hg (2.76E+004 Pa) at 21 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 102.3
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 126 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-001 atm-m3/mole (4.29E+004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.360E-001 atm-m3/mole (2.391E+004 Pa-m3/mole)
VP: 218 mm Hg (source: MPBPVP)
WS: 102 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: 1.238 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7075
Biowin2 (Non-Linear Model) : 0.8598
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0132 (weeks )
Biowin4 (Primary Survey Model) : 3.7263 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4247
Biowin6 (MITI Non-Linear Model): 0.5279
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2845
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4768
BioHC Half-Life (days) : 2.9980
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.76E+004 Pa (207 mm Hg)
Log Koa (Koawin est ): 1.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E-010
Octanol/air (Koa) model: 1.42E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.93E-009
Mackay model : 8.7E-009
Octanol/air (Koa) model: 1.14E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.8106 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 66.4106 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.182 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.933 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):
6.31E-009 (Junge-Pankow, Mackay avg)
1.14E-009 (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 : 401.1 L/kg (Kow method)
Log Koc: 2.603 (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 = 1.646 (BCF = 44.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0892 days (HL = 0.8143 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.906 (BCF = 80.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.906 (BAF = 80.58)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 0.423 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 0.9374 hours (56.24 min)
Half-Life from Model Lake : 87.15 hours (3.631 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.40 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 2.53 percent
Total to Air: 96.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.53 1.41 1000
Water 95 360 1000
Soil 1.91 720 1000
Sediment 0.594 3.24e+003 0
Persistence Time: 64.7 hr