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CAS Number: 67923-85-7

SMILES : OC(CCCC(CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)C)(C)C

CHEM : 2-Octanol, 8,8-bis(isotridecyloxy)-2,6-dimethyl-

MOL FOR: C36 H74 O3

MOL WT : 554.99

------------------------------ 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) = 14.14

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

Boiling Pt (deg C): 538.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 214.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.13E-013 (Modified Grain method)

VP (Pa, 25 deg C) : 1.51E-011 (Modified Grain method)

Subcooled liquid VP: 1.19E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.59E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.573e-010

log Kow used: 14.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.5499e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.13E-005 atm-m3/mole (2.15E+000 Pa-m3/mole)

Group Method: 6.74E-005 atm-m3/mole (6.83E+000 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: 9.625E-005 atm-m3/mole (9.753E+000 Pa-m3/mole)

VP: 1.13E-013 mm Hg (source: MPBPVP)

WS: 8.57E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.14 (KowWin est)

Log Kaw used: -3.060 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.200

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3953

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7433 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.8741 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1178

Biowin6 (MITI Non-Linear Model): 0.0367

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6093

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): 1.59E-009 Pa (1.19E-011 mm Hg)

Log Koa (Koawin est ): 17.200

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

Mackay model : 1.89E+003

Octanol/air (Koa) model: 3.89E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 71.7217 E-12 cm3/molecule-sec

Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.790 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.713E+007 L/kg (MCI method)

Log Koc: 7.234 (MCI method)

Koc : 1.425E+008 L/kg (Kow method)

Log Koc: 8.154 (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 = 0.625 (BCF = 4.214 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.5724 days (HL = 373.6 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8959)

Log BAF Arnot-Gobas method (upper trophic) = 1.092 (BAF = 12.35)

log Kow used: 14.14 (estimated)

Volatilization from Water:

Henry LC: 2.13E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 67.16 hours (2.798 days)

Half-Life from Model Lake : 930.2 hours (38.76 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 0.029 3.58 1000

Water 5.92 4.32e+003 1000

Soil 94.1 8.64e+003 1000

Sediment 0.0019 3.89e+004 0

Persistence Time: 4.92e+003 hr

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