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CAS Num: 040910-49-4

SMILES : O(C(OC(C=C)(CCC=C(C)C)C)C)CC

CHEM : 1,6-Octadiene, 3-(1-ethoxyethoxy)-3,7-dimethyl-

MOL FOR: C14 H26 O2

MOL WT : 226.36

------------------------------ 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) = 4.73

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 250.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 9.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0422 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.62 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2.922

log Kow used: 4.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 32.484 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.83E-004 atm-m3/mole (8.95E+001 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: 4.301E-003 atm-m3/mole (4.358E+002 Pa-m3/mole)

VP: 0.0422 mm Hg (source: MPBPVP)

WS: 2.92 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.73 (KowWin est)

Log Kaw used: -1.442 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.172

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2389

Biowin2 (Non-Linear Model) : 0.0002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4695 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3482 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2337

Biowin6 (MITI Non-Linear Model): 0.0813

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7925

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 5.51 Pa (0.0413 mm Hg)

Log Koa (Koawin est ): 6.172

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.45E-007

Octanol/air (Koa) model: 3.65E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.97E-005

Mackay model : 4.36E-005

Octanol/air (Koa) model: 2.92E-005

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 132.5588 E-12 cm3/molecule-sec

Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.968 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.16E-005 (Junge-Pankow, Mackay avg)

2.92E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 537.9 L/kg (MCI method)

Log Koc: 2.731 (MCI method)

Koc : 2292 L/kg (Kow method)

Log Koc: 3.360 (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 = 2.786 (BCF = 611.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4927 days (HL = 3.11 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.014 (BCF = 1032)

Log BAF Arnot-Gobas method (upper trophic) = 3.025 (BAF = 1058)

log Kow used: 4.73 (estimated)

Volatilization from Water:

Henry LC: 0.000883 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.533 hours

Half-Life from Model Lake : 153.8 hours (6.408 days)

Removal In Wastewater Treatment:

Total removal: 72.21 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 62.77 percent

Total to Air: 8.91 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0761 0.479 1000

Water 15.7 900 1000

Soil 83.7 1.8e+003 1000

Sediment 0.466 8.1e+003 0

Persistence Time: 585 hr

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