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CAS Num: 068039-24-7

SMILES : O(C(OCCC(CCC=C(C)C)C)C)C

CHEM : 2-Octene, 8-(1-methoxyethoxy)-2,6-dimethyl-

MOL FOR: C13 H26 O2

MOL WT : 214.35

------------------------------ 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) = 4.41

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

Boiling Pt (deg C): 241.54 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0677 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.03 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6.313

log Kow used: 4.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 69.708 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.93E-004 atm-m3/mole (9.05E+001 Pa-m3/mole)

Group Method: 3.22E-004 atm-m3/mole (3.27E+001 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: 3.025E-003 atm-m3/mole (3.065E+002 Pa-m3/mole)

VP: 0.0677 mm Hg (source: MPBPVP)

WS: 6.31 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.41 (KowWin est)

Log Kaw used: -1.438 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.848

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0492

Biowin2 (Non-Linear Model) : 0.0010

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5190 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1820

Biowin6 (MITI Non-Linear Model): 0.0969

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3775

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): 8.69 Pa (0.0652 mm Hg)

Log Koa (Koawin est ): 5.848

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

Mackay model : 3.45E-007

Octanol/air (Koa) model: 1.73E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.25E-005

Mackay model : 2.76E-005

Octanol/air (Koa) model: 1.38E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 111.9621 E-12 cm3/molecule-sec

Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.146 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

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

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2E-005 (Junge-Pankow, Mackay avg)

1.38E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 343.4 L/kg (MCI method)

Log Koc: 2.536 (MCI method)

Koc : 1525 L/kg (Kow method)

Log Koc: 3.183 (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 = 2.577 (BCF = 377.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2609 days (HL = 1.824 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.773 (BCF = 592.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.775 (BAF = 595.3)

log Kow used: 4.41 (estimated)

Volatilization from Water:

Henry LC: 0.000893 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.454 hours

Half-Life from Model Lake : 149.5 hours (6.231 days)

Removal In Wastewater Treatment:

Total removal: 60.75 percent

Total biodegradation: 0.41 percent

Total sludge adsorption: 46.62 percent

Total to Air: 13.72 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.1 0.5 1000

Water 18.9 900 1000

Soil 80.6 1.8e+003 1000

Sediment 0.363 8.1e+003 0

Persistence Time: 489 hr

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