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CAS Number: 87118-95-4


CHEM : 3,4,5,6,6-pentamethyl-2-heptanol

MOL FOR: C12 H26 O1

MOL WT : 186.34

------------------------------ 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) = 4.36

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

Boiling Pt (deg C): 205.93 (Adapted Stein & Brown method)

Melting Pt (deg C): -19.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0515 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.87 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 31.07

log Kow used: 4.36 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 151.51 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.63E-005 atm-m3/mole (9.76E+000 Pa-m3/mole)

Group Method: 5.35E-004 atm-m3/mole (5.42E+001 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: 4.064E-004 atm-m3/mole (4.118E+001 Pa-m3/mole)

VP: 0.0515 mm Hg (source: MPBPVP)

WS: 31.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.36 (KowWin est)

Log Kaw used: -2.405 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.765

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6336

Biowin2 (Non-Linear Model) : 0.4396

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7352 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5549 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1867

Biowin6 (MITI Non-Linear Model): 0.1527

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5858

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): 6.2 Pa (0.0465 mm Hg)

Log Koa (Koawin est ): 6.765

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

Mackay model : 4.84E-007

Octanol/air (Koa) model: 1.43E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.75E-005

Mackay model : 3.87E-005

Octanol/air (Koa) model: 0.000114

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.4677 E-12 cm3/molecule-sec

Half-Life = 0.579 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.950 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.81E-005 (Junge-Pankow, Mackay avg)

0.000114 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 174 L/kg (MCI method)

Log Koc: 2.240 (MCI method)

Koc : 842 L/kg (Kow method)

Log Koc: 2.925 (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 = 2.547 (BCF = 352.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0826 days (HL = 0.8267 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.484 (BCF = 304.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.485 (BAF = 305.2)

log Kow used: 4.36 (estimated)

Volatilization from Water:

Henry LC: 9.63E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.692 hours

Half-Life from Model Lake : 220.2 hours (9.175 days)

Removal In Wastewater Treatment:

Total removal: 50.18 percent

Total biodegradation: 0.45 percent

Total sludge adsorption: 47.37 percent

Total to Air: 2.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.07 13.9 1000

Water 19.3 900 1000

Soil 79.5 1.8e+003 1000

Sediment 0.2 8.1e+003 0

Persistence Time: 778 hr

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