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CAS Num: 007779-94-4

SMILES : O(C(OCC)CC(CCCC(O)(C)C)C)CC

CHEM : 2-Octanol, 8,8-diethoxy-2,6-dimethyl-

MOL FOR: C14 H30 O3

MOL WT : 246.39

------------------------------ 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) = 3.48

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

Boiling Pt (deg C): 290.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000138 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0184 (Modified Grain method)

Subcooled liquid VP: 0.000255 mm Hg (25 deg C, Mod-Grain method)

: 0.034 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 84.78

log Kow used: 3.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 382.68 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.17E-008 atm-m3/mole (4.23E-003 Pa-m3/mole)

Group Method: 2.34E-008 atm-m3/mole (2.37E-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: 5.277E-007 atm-m3/mole (5.347E-002 Pa-m3/mole)

VP: 0.000138 mm Hg (source: MPBPVP)

WS: 84.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.48 (KowWin est)

Log Kaw used: -5.768 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.248

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.2484

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4252 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3193 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2469

Biowin6 (MITI Non-Linear Model): 0.1270

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5863

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): 0.034 Pa (0.000255 mm Hg)

Log Koa (Koawin est ): 9.248

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

Mackay model : 8.82E-005

Octanol/air (Koa) model: 0.000435

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00318

Mackay model : 0.00701

Octanol/air (Koa) model: 0.0336

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.9609 E-12 cm3/molecule-sec

Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.779 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00509 (Junge-Pankow, Mackay avg)

0.0336 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 44.65 L/kg (MCI method)

Log Koc: 1.650 (MCI method)

Koc : 180.9 L/kg (Kow method)

Log Koc: 2.257 (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 = 1.966 (BCF = 92.46 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4548 days (HL = 0.351 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.005 (BCF = 101.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.005 (BAF = 101.1)

log Kow used: 3.48 (estimated)

Volatilization from Water:

Henry LC: 4.17E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.204E+004 hours (918.4 days)

Half-Life from Model Lake : 2.406E+005 hours (1.002E+004 days)

Removal In Wastewater Treatment:

Total removal: 12.59 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.40 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 0.202 7.56 1000

Water 26.2 900 1000

Soil 73.5 1.8e+003 1000

Sediment 0.106 8.1e+003 0

Persistence Time: 1.05e+003 hr

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