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CAS Num: 072845-33-1

SMILES : C=CC(CCC=C(C)C)(C)OCC

CHEM : 1,6-Octadiene, 3-ethoxy-3,7-dimethyl-

MOL FOR: C12 H22 O1

MOL WT : 182.31

------------------------------ 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) = 4.57

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

Boiling Pt (deg C): 205.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -18.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.394 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 52.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6.689

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 54.757 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 : 1.13E-002 atm-m3/mole (1.15E+003 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: 1.413E-002 atm-m3/mole (1.432E+003 Pa-m3/mole)

VP: 0.394 mm Hg (source: MPBPVP)

WS: 6.69 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.57 (KowWin est)

Log Kaw used: -0.335 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.905

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1295

Biowin2 (Non-Linear Model) : 0.0087

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5755 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4215 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4135

Biowin6 (MITI Non-Linear Model): 0.2758

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2898

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): 48.4 Pa (0.363 mm Hg)

Log Koa (Koawin est ): 4.905

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

Mackay model : 6.2E-008

Octanol/air (Koa) model: 1.97E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.24E-006

Mackay model : 4.96E-006

Octanol/air (Koa) model: 1.58E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 125.2911 E-12 cm3/molecule-sec

Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.024 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):

3.6E-006 (Junge-Pankow, Mackay avg)

1.58E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 751.1 L/kg (MCI method)

Log Koc: 2.876 (MCI method)

Koc : 2303 L/kg (Kow method)

Log Koc: 3.362 (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 = 2.683 (BCF = 482.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5272 days (HL = 3.367 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.007 (BCF = 1016)

Log BAF Arnot-Gobas method (upper trophic) = 3.016 (BAF = 1037)

log Kow used: 4.57 (estimated)

Volatilization from Water:

Henry LC: 0.0113 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.448 hours

Half-Life from Model Lake : 129 hours (5.375 days)

Removal In Wastewater Treatment:

Total removal: 88.25 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 42.49 percent

Total to Air: 45.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.286 0.486 1000

Water 40.1 900 1000

Soil 58 1.8e+003 1000

Sediment 1.66 8.1e+003 0

Persistence Time: 198 hr

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