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CAS Num: 002436-90-0
SMILES : C(=CCCC(C=C)C)(C)C
CHEM : 1,6-Octadiene, 3,7-dimethyl-
MOL FOR: C10 H18
MOL WT : 138.26
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 150.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -66.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.99 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 666 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.669
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.817 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.30E-001 atm-m3/mole (7.39E+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: 5.439E-001 atm-m3/mole (5.511E+004 Pa-m3/mole)
VP: 4.99 mm Hg (source: MPBPVP)
WS: 1.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: 1.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.405
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6817
Biowin2 (Non-Linear Model) : 0.7399
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8936 (weeks )
Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3750
Biowin6 (MITI Non-Linear Model): 0.3696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1894
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5964
BioHC Half-Life (days) : 3.9478
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 612 Pa (4.59 mm Hg)
Log Koa (Koawin est ): 3.405
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.9E-009
Octanol/air (Koa) model: 6.24E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-007
Mackay model : 3.92E-007
Octanol/air (Koa) model: 4.99E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.5873 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.082 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.85E-007 (Junge-Pankow, Mackay avg)
4.99E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1074 L/kg (MCI method)
Log Koc: 3.031 (MCI method)
Koc : 1.718E+004 L/kg (Kow method)
Log Koc: 4.235 (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 = 2.889 (BCF = 774.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5972 days (HL = 3.956 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.121 (BCF = 1323)
Log BAF Arnot-Gobas method (upper trophic) = 3.145 (BAF = 1398)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 0.73 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.201 hours
Half-Life from Model Lake : 111.7 hours (4.654 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.76 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 45.23 percent
Total to Air: 54.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.832 0.483 1000
Water 90.5 360 1000
Soil 5.23 720 1000
Sediment 3.39 3.24e+003 0
Persistence Time: 67.9 hr