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CAS Num: 000115-18-4

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

CHEM : 3-Buten-2-ol, 2-methyl-

MOL FOR: C5 H10 O1

MOL WT : 86.13

------------------------------ 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) = 1.08

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

Boiling Pt (deg C): 93.27 (Adapted Stein & Brown method)

Melting Pt (deg C): -62.39 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 23.4 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.12E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -28 deg C

BP (exp database): 97 deg C

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

Water Solubility at 25 deg C (mg/L): 4.874e+004

log Kow used: 1.08 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 52755 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 9.88E-006 atm-m3/mole (1.00E+000 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.08E-05 atm-m3/mole (2.11E+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: 5.441E-005 atm-m3/mole (5.513E+000 Pa-m3/mole)

VP: 23.4 mm Hg (source: MPBPVP)

WS: 4.87E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.08 (KowWin est)

Log Kaw used: -3.070 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.150

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5226

Biowin2 (Non-Linear Model) : 0.5156

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7967 (weeks )

Biowin4 (Primary Survey Model) : 3.5700 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5429

Biowin6 (MITI Non-Linear Model): 0.6370

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1221

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): 2.95E+003 Pa (22.1 mm Hg)

Log Koa (Koawin est ): 4.150

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

Mackay model : 1.02E-009

Octanol/air (Koa) model: 3.47E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.68E-008

Mackay model : 8.14E-008

Octanol/air (Koa) model: 2.77E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.4736 E-12 cm3/molecule-sec

Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.672 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

5.91E-008 (Junge-Pankow, Mackay avg)

2.77E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.138 L/kg (MCI method)

Log Koc: 0.617 (MCI method)

Koc : 12.91 L/kg (Kow method)

Log Koc: 1.111 (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 = 0.383 (BCF = 2.413 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9363 days (HL = 0.1158 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.288 (BCF = 1.939)

Log BAF Arnot-Gobas method (upper trophic) = 0.288 (BAF = 1.939)

log Kow used: 1.08 (estimated)

Volatilization from Water:

Henry LC: 2.08E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 27.07 hours (1.128 days)

Half-Life from Model Lake : 373.1 hours (15.55 days)

Removal In Wastewater Treatment:

Total removal: 3.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 1.14 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.627 3.46 1000

Water 44.7 360 1000

Soil 54.6 720 1000

Sediment 0.0896 3.24e+003 0

Persistence Time: 317 hr

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