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CAS Number: 6443-92-1
SMILES : CC=CCCCC
CHEM : 2-Heptene (cis-)
MOL FOR: C7 H14
MOL WT : 98.19
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 103.56 (Adapted Stein & Brown method)
Melting Pt (deg C): -81.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 46.8 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.25E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -109.5 deg C
BP (exp database): 98 deg C
VP (exp database): 4.89E+01 mm Hg (6.52E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 31.08
log Kow used: 3.56 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 15 mg/L (24 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 14.5 mg/L (25 deg C)
Exper. Ref: HINE,J & MOOKERJEE,PK (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.471 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-001 atm-m3/mole (5.69E+004 Pa-m3/mole)
Group Method: 5.23E-001 atm-m3/mole (5.30E+004 Pa-m3/mole)
Exper Database: 4.17E-01 atm-m3/mole (4.23E+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: 1.945E-001 atm-m3/mole (1.971E+004 Pa-m3/mole)
VP: 46.8 mm Hg (source: MPBPVP)
WS: 31.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.56 (KowWin est)
Log Kaw used: 1.232 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.328
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8092
Biowin2 (Non-Linear Model) : 0.9695
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9751 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5815
Biowin6 (MITI Non-Linear Model): 0.7456
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2901
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4819
BioHC Half-Life (days) : 3.0334
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.52E+003 Pa (48.9 mm Hg)
Log Koa (Koawin est ): 2.328
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.6E-010
Octanol/air (Koa) model: 5.22E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.66E-008
Mackay model : 3.68E-008
Octanol/air (Koa) model: 4.18E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.4140 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.0140 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.887 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):
2.67E-008 (Junge-Pankow, Mackay avg)
4.18E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 239.7 L/kg (MCI method)
Log Koc: 2.380 (MCI method)
Koc : 1228 L/kg (Kow method)
Log Koc: 3.089 (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 = 2.019 (BCF = 104.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1011 days (HL = 1.262 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.350 (BCF = 223.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.350 (BAF = 223.9)
log Kow used: 3.56 (estimated)
Volatilization from Water:
Henry LC: 0.417 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.013 hours
Half-Life from Model Lake : 94.13 hours (3.922 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.42 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 7.78 percent
Total to Air: 91.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.57 1.71 1000
Water 92.2 208 1000
Soil 3.47 416 1000
Sediment 0.805 1.87e+003 0
Persistence Time: 53 hr