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CAS Num: 000123-44-4

SMILES : OCC(C)(C)CC(C)C

CHEM : 2,2,4-Trimethyl-1-pentanol

MOL FOR: C8 H18 O1

MOL WT : 130.23

------------------------------ 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) = 2.62

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

Boiling Pt (deg C): 167.66 (Adapted Stein & Brown method)

Melting Pt (deg C): -30.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.496 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 66.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1716

log Kow used: 2.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3163.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.10E-005 atm-m3/mole (3.14E+000 Pa-m3/mole)

Group Method: 5.60E-005 atm-m3/mole (5.68E+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: 4.953E-005 atm-m3/mole (5.019E+000 Pa-m3/mole)

VP: 0.496 mm Hg (source: MPBPVP)

WS: 1.72E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.62 (KowWin est)

Log Kaw used: -2.897 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.517

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6603

Biowin2 (Non-Linear Model) : 0.6351

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8592 (weeks )

Biowin4 (Primary Survey Model) : 3.6359 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6033

Biowin6 (MITI Non-Linear Model): 0.7323

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2025

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 58.9 Pa (0.442 mm Hg)

Log Koa (Koawin est ): 5.517

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

Mackay model : 5.09E-008

Octanol/air (Koa) model: 8.07E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.84E-006

Mackay model : 4.07E-006

Octanol/air (Koa) model: 6.46E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.6292 E-12 cm3/molecule-sec

Half-Life = 1.240 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.874 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.96E-006 (Junge-Pankow, Mackay avg)

6.46E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 22.66 L/kg (MCI method)

Log Koc: 1.355 (MCI method)

Koc : 91.8 L/kg (Kow method)

Log Koc: 1.963 (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 = 1.396 (BCF = 24.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5880 days (HL = 0.2582 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.486 (BCF = 30.63)

Log BAF Arnot-Gobas method (upper trophic) = 1.486 (BAF = 30.63)

log Kow used: 2.62 (estimated)

Volatilization from Water:

Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 22.72 hours

Half-Life from Model Lake : 343.5 hours (14.31 days)

Removal In Wastewater Treatment:

Total removal: 5.09 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.34 percent

Total to Air: 1.64 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.35 29.8 1000

Water 34.5 360 1000

Soil 62.1 720 1000

Sediment 0.0959 3.24e+003 0

Persistence Time: 367 hr

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