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CAS Number: 4798-45-2

SMILES : C=CC(O)C(C)C

CHEM : 4-Methyl-1-penten-3-ol

MOL FOR: C6 H12 O1

MOL WT : 100.16

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 1.54

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

Boiling Pt (deg C): 123.15 (Adapted Stein & Brown method)

Melting Pt (deg C): -64.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.9 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 787 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.83e+004

log Kow used: 1.54 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 3.06e+004 mg/L (25 deg C)

Exper. Ref: BARTON,AFM (1984)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20328 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 1.31E-005 atm-m3/mole (1.33E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.249E-005 atm-m3/mole (4.305E+000 Pa-m3/mole)

VP: 5.9 mm Hg (source: MPBPVP)

WS: 1.83E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.54 (KowWin est)

Log Kaw used: -3.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.811

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8586

Biowin2 (Non-Linear Model) : 0.9373

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1378 (weeks )

Biowin4 (Primary Survey Model) : 3.8327 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4933

Biowin6 (MITI Non-Linear Model): 0.6372

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2574

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): 721 Pa (5.41 mm Hg)

Log Koa (Koawin est ): 4.811

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

Mackay model : 4.16E-009

Octanol/air (Koa) model: 1.59E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.5E-007

Mackay model : 3.33E-007

Octanol/air (Koa) model: 1.27E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.5125 E-12 cm3/molecule-sec

Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.422 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

2.41E-007 (Junge-Pankow, Mackay avg)

1.27E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.71 L/kg (MCI method)

Log Koc: 0.940 (MCI method)

Koc : 23.2 L/kg (Kow method)

Log Koc: 1.365 (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 v3.01):

Log BCF from regression-based method = 0.683 (BCF = 4.819 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9779 days (HL = 0.1052 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.568 (BCF = 3.702)

Log BAF Arnot-Gobas method (upper trophic) = 0.568 (BAF = 3.702)

log Kow used: 1.54 (estimated)

Volatilization from Water:

Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 45.75 hours (1.906 days)

Half-Life from Model Lake : 583 hours (24.29 days)

Removal In Wastewater Treatment:

Total removal: 2.70 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 percent

Total to Air: 0.73 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.795 5.27 1000

Water 41 360 1000

Soil 58.2 720 1000

Sediment 0.09 3.24e+003 0

Persistence Time: 347 hr

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