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CAS Number: 93843-13-1

SMILES : CC(C)CCCCCCCCCCOCC=C(C)CCC=C(C)COCCCCCCCCCCC(C)C

CHEM : 1-[(2E)-3,7-dimethyl-1-(11-methyldodecoxy)octa-2,6-dienoxy]-11-methyl

dodecane

MOL FOR: C36 H70 O2

MOL WT : 534.96

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 15.04

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

Boiling Pt (deg C): 531.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 197.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.3E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 3.07E-008 (Modified Grain method)

Subcooled liquid VP: 1.51E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.02E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.066e-011

log Kow used: 15.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.3496e-007 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 : 1.25E-001 atm-m3/mole (1.27E+004 Pa-m3/mole)

Group Method: 3.54E-002 atm-m3/mole (3.58E+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: 2.669E+000 atm-m3/mole (2.704E+005 Pa-m3/mole)

VP: 2.3E-010 mm Hg (source: MPBPVP)

WS: 6.07E-011 mg/L (source: WSKOWWIN)

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

Log Kow used: 15.04 (KowWin est)

Log Kaw used: 0.708 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.332

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2019

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9996 (months )

Biowin4 (Primary Survey Model) : 3.0564 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2231

Biowin6 (MITI Non-Linear Model): 0.0547

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0108

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): 2.01E-006 Pa (1.51E-008 mm Hg)

Log Koa (Koawin est ): 14.332

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

Mackay model : 1.49

Octanol/air (Koa) model: 52.7

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.982

Mackay model : 0.992

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 237.8721 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.540 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):

0.987 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.855E+008 L/kg (MCI method)

Log Koc: 8.456 (MCI method)

Koc : 1.156E+009 L/kg (Kow method)

Log Koc: 9.063 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 3.5344 days (HL = 3423 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8937)

Log BAF Arnot-Gobas method (upper trophic) = 0.631 (BAF = 4.28)

log Kow used: 15.04 (estimated)

Volatilization from Water:

Henry LC: 0.0354 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.398 hours

Half-Life from Model Lake : 220.1 hours (9.171 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00721 0.247 1000

Water 13.9 1.44e+003 1000

Soil 86.1 2.88e+003 1000

Sediment 0.0058 1.3e+004 0

Persistence Time: 1.62e+003 hr

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