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CAS Num: 003054-92-0

SMILES : OC(C)(C(C)C)C(C)C

CHEM : 3-PENTANOL, 2,3,4-TRIMETHYL-

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) = 2.55

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

Boiling Pt (deg C): 137.07 (Adapted Stein & Brown method)

Melting Pt (deg C): -46.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.937 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 125 (Mean VP of Antoine & Grain methods)

BP (exp database): 156.5 deg C

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

Water Solubility at 25 deg C (mg/L): 1983

log Kow used: 2.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5301.8 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: 6.00E-005 atm-m3/mole (6.08E+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: 8.097E-005 atm-m3/mole (8.204E+000 Pa-m3/mole)

VP: 0.937 mm Hg (source: MPBPVP)

WS: 1.98E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.55 (KowWin est)

Log Kaw used: -2.897 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.447

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5016

Biowin2 (Non-Linear Model) : 0.3627

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6993 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5064 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2930

Biowin6 (MITI Non-Linear Model): 0.2814

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2277

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): 112 Pa (0.838 mm Hg)

Log Koa (Koawin est ): 5.447

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

Mackay model : 2.68E-008

Octanol/air (Koa) model: 6.87E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.7E-007

Mackay model : 2.15E-006

Octanol/air (Koa) model: 5.5E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.0699 E-12 cm3/molecule-sec

Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.987 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.56E-006 (Junge-Pankow, Mackay avg)

5.5E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 20.33 L/kg (MCI method)

Log Koc: 1.308 (MCI method)

Koc : 83.97 L/kg (Kow method)

Log Koc: 1.924 (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 = 1.348 (BCF = 22.27 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5435 days (HL = 0.2861 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.446 (BCF = 27.9)

Log BAF Arnot-Gobas method (upper trophic) = 1.446 (BAF = 27.9)

log Kow used: 2.55 (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: 4.85 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.11 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 1.49 16 1000

Water 37.3 900 1000

Soil 61.1 1.8e+003 1000

Sediment 0.107 8.1e+003 0

Persistence Time: 591 hr

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