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CAS Number: 7549-37-3

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

CHEM : 2,6-Octadiene, 1,1-dimethoxy-3,7-dimethyl-

MOL FOR: C12 H22 O2

MOL WT : 198.31

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.83

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

Boiling Pt (deg C): 234.99 (Adapted Stein & Brown method)

Melting Pt (deg C): -16.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.094 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 23.74

log Kow used: 3.83 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 481.78 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 : 6.98E-004 atm-m3/mole (7.08E+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: 1.033E-003 atm-m3/mole (1.047E+002 Pa-m3/mole)

VP: 0.094 mm Hg (source: MPBPVP)

WS: 23.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.83 (KowWin est)

Log Kaw used: -1.545 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.375

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0416

Biowin2 (Non-Linear Model) : 0.0013

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7436 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5421 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1877

Biowin6 (MITI Non-Linear Model): 0.0758

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3372

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): 11.9 Pa (0.0896 mm Hg)

Log Koa (Koawin est ): 5.375

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

Mackay model : 2.51E-007

Octanol/air (Koa) model: 5.82E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.07E-006

Mackay model : 2.01E-005

Octanol/air (Koa) model: 4.66E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 185.2652 E-12 cm3/molecule-sec

Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.693 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.46E-005 (Junge-Pankow, Mackay avg)

4.66E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 197.2 L/kg (MCI method)

Log Koc: 2.295 (MCI method)

Koc : 728.4 L/kg (Kow method)

Log Koc: 2.862 (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 = 2.197 (BCF = 157.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3666 days (HL = 2.326 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.616 (BCF = 413.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.617 (BAF = 414.2)

log Kow used: 3.83 (estimated)

Volatilization from Water:

Henry LC: 0.000698 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.618 hours

Half-Life from Model Lake : 146.6 hours (6.11 days)

Removal In Wastewater Treatment:

Total removal: 38.86 percent

Total biodegradation: 0.22 percent

Total sludge adsorption: 20.58 percent

Total to Air: 18.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0612 0.26 1000

Water 22.6 900 1000

Soil 77.1 1.8e+003 1000

Sediment 0.262 8.1e+003 0

Persistence Time: 428 hr

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