This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1603-01-6
SMILES : C=CC(C)C=CCC
CHEM : 1,4-HEPTADIENE, 3-METHYL-
MOL FOR: C8 H14
MOL WT : 110.20
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 111.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -81.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 27.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.62E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.41
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 102.48 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.51E-001 atm-m3/mole (3.55E+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: 2.403E-001 atm-m3/mole (2.435E+004 Pa-m3/mole)
VP: 27.2 mm Hg (source: MPBPVP)
WS: 16.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: 1.157 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.693
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8035
Biowin2 (Non-Linear Model) : 0.9640
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2540 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9578 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4148
Biowin6 (MITI Non-Linear Model): 0.4639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1483
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6202
BioHC Half-Life (days) : 4.1706
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.41E+003 Pa (25.6 mm Hg)
Log Koa (Koawin est ): 2.693
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.79E-010
Octanol/air (Koa) model: 1.21E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.17E-008
Mackay model : 7.03E-008
Octanol/air (Koa) model: 9.68E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.9086 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 93.5086 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.494 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.373 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.1E-008 (Junge-Pankow, Mackay avg)
9.68E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 384.5 L/kg (MCI method)
Log Koc: 2.585 (MCI method)
Koc : 2193 L/kg (Kow method)
Log Koc: 3.341 (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 = 2.204 (BCF = 160 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2137 days (HL = 1.636 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.551 (BCF = 355.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.551 (BAF = 356)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 0.351 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.073 hours
Half-Life from Model Lake : 99.73 hours (4.155 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.34 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 13.38 percent
Total to Air: 85.91 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.44 1.18 1000
Water 91.1 208 1000
Soil 5.32 416 1000
Sediment 1.1 1.87e+003 0
Persistence Time: 53.5 hr