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CAS Num: 000123-35-3
SMILES : C(C=C)(=C)CCC=C(C)C
CHEM : 1,6-Octadiene, 7-methyl-3-methylene-
MOL FOR: C10 H16
MOL WT : 136.24
------------------------------ 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
Log Kow (Exper. database match) = 4.17
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 156.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -64.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 320 (Mean VP of Antoine & Grain methods)
MP (exp database): <-10 deg C
BP (exp database): 167 deg C
VP (exp database): 2.01E+00 mm Hg (2.68E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.923
log Kow used: 4.17 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 5.6 mg/L (25 deg C)
Exper. Ref: CHEMICALS INSPECTION AND TESTING INSTITU (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.814 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.23E-001 atm-m3/mole (5.30E+004 Pa-m3/mole)
Group Method: 9.52E-002 atm-m3/mole (9.64E+003 Pa-m3/mole)
Exper Database: 6.43E-02 atm-m3/mole (6.52E+003 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: 6.215E-002 atm-m3/mole (6.297E+003 Pa-m3/mole)
VP: 2.4 mm Hg (source: MPBPVP)
WS: 6.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (exp database)
Log Kaw used: 0.420 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7454
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4436
Biowin6 (MITI Non-Linear Model): 0.4162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2878
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.3890
BioHC Half-Life (days) : 2.4489
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 268 Pa (2.01 mm Hg)
Log Koa (Koawin est ): 3.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-008
Octanol/air (Koa) model: 1.38E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-007
Mackay model : 8.96E-007
Octanol/air (Koa) model: 1.1E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 194.4696 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.660 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.400002 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.168 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.5E-007 (Junge-Pankow, Mackay avg)
1.1E-007 (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 : 4157 L/kg (Kow method)
Log Koc: 3.619 (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 = 2.418 (BCF = 262 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5269 days (HL = 3.364 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.865 (BCF = 732.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.869 (BAF = 738.8)
log Kow used: 4.17 (expkow database)
Volatilization from Water:
Henry LC: 0.0643 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.202 hours
Half-Life from Model Lake : 111 hours (4.624 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.84 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 23.05 percent
Total to Air: 73.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.223 0.186 1000
Water 64.9 360 1000
Soil 32.4 720 1000
Sediment 2.44 3.24e+003 0
Persistence Time: 94.9 hr