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CAS Num: 003452-97-9

SMILES : OCCC(CC(C)(C)C)C

CHEM : 1-Hexanol, 3,5,5-trimethyl-

MOL FOR: C9 H20 O1

MOL WT : 144.26

------------------------------ 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) = 3.11

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

Boiling Pt (deg C): 188.53 (Adapted Stein & Brown method)

Melting Pt (deg C): -18.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.106 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.1 (Mean VP of Antoine & Grain methods)

BP (exp database): 194 deg C

VP (exp database): 3.00E-01 mm Hg (4.00E+001 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 572

log Kow used: 3.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1017.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.12E-005 atm-m3/mole (4.17E+000 Pa-m3/mole)

Group Method: 7.92E-005 atm-m3/mole (8.02E+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: 3.518E-005 atm-m3/mole (3.564E+000 Pa-m3/mole)

VP: 0.106 mm Hg (source: MPBPVP)

WS: 572 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.11 (KowWin est)

Log Kaw used: -2.774 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.884

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6537

Biowin2 (Non-Linear Model) : 0.5878

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8282 (weeks )

Biowin4 (Primary Survey Model) : 3.6156 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6109

Biowin6 (MITI Non-Linear Model): 0.7370

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2284

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): 40 Pa (0.3 mm Hg)

Log Koa (Koawin est ): 5.884

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

Mackay model : 7.5E-008

Octanol/air (Koa) model: 1.88E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.71E-006

Mackay model : 6E-006

Octanol/air (Koa) model: 1.5E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.5911 E-12 cm3/molecule-sec

Half-Life = 1.010 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.119 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.35E-006 (Junge-Pankow, Mackay avg)

1.5E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 40.18 L/kg (MCI method)

Log Koc: 1.604 (MCI method)

Koc : 171.4 L/kg (Kow method)

Log Koc: 2.234 (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 = 1.720 (BCF = 52.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4488 days (HL = 0.3558 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.849 (BCF = 70.66)

Log BAF Arnot-Gobas method (upper trophic) = 1.849 (BAF = 70.66)

log Kow used: 3.11 (estimated)

Volatilization from Water:

Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 18.29 hours

Half-Life from Model Lake : 300.3 hours (12.51 days)

Removal In Wastewater Treatment:

Total removal: 8.73 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.53 percent

Total to Air: 2.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.82 24.2 1000

Water 31 360 1000

Soil 66 720 1000

Sediment 0.109 3.24e+003 0

Persistence Time: 380 hr

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