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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

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