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CAS Num: 000556-82-1

SMILES : OCC=C(C)C

CHEM : 2-Buten-1-ol, 3-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) = 1.17

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

Boiling Pt (deg C): 137.75 (Adapted Stein & Brown method)

Melting Pt (deg C): -59.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.36 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 314 (Mean VP of Antoine & Grain methods)

BP (exp database): 140 deg C

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

Water Solubility at 25 deg C (mg/L): 4.094e+004

log Kow used: 1.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75313 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 : 1.38E-005 atm-m3/mole (1.39E+000 Pa-m3/mole)

Group Method: 7.22E-006 atm-m3/mole (7.31E-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: 6.533E-006 atm-m3/mole (6.619E-001 Pa-m3/mole)

VP: 2.36 mm Hg (source: MPBPVP)

WS: 4.09E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.17 (KowWin est)

Log Kaw used: -3.249 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.419

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8653

Biowin2 (Non-Linear Model) : 0.9480

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1688 (weeks )

Biowin4 (Primary Survey Model) : 3.8529 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6735

Biowin6 (MITI Non-Linear Model): 0.8235

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7622

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): 284 Pa (2.13 mm Hg)

Log Koa (Koawin est ): 4.419

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

Mackay model : 1.06E-008

Octanol/air (Koa) model: 6.44E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.82E-007

Mackay model : 8.45E-007

Octanol/air (Koa) model: 5.15E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.5810 E-12 cm3/molecule-sec

Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.417 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.13E-007 (Junge-Pankow, Mackay avg)

5.15E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.32 L/kg (MCI method)

Log Koc: 0.726 (MCI method)

Koc : 14.48 L/kg (Kow method)

Log Koc: 1.161 (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 = 0.441 (BCF = 2.761 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8457 days (HL = 0.1427 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.346 (BCF = 2.22)

Log BAF Arnot-Gobas method (upper trophic) = 0.346 (BAF = 2.22)

log Kow used: 1.17 (estimated)

Volatilization from Water:

Henry LC: 1.38E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 40.32 hours (1.68 days)

Half-Life from Model Lake : 517.7 hours (21.57 days)

Removal In Wastewater Treatment:

Total removal: 2.66 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 0.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0885 0.513 1000

Water 43.7 360 1000

Soil 56.2 720 1000

Sediment 0.0897 3.24e+003 0

Persistence Time: 331 hr

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