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CAS Number: 55563-79-6

SMILES : CC(CC=C)O

CHEM : (2S)-pent-4-en-2-ol

MOL FOR: C5 H10 O1

MOL WT : 86.13

------------------------------ 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) = 1.12

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

Boiling Pt (deg C): 113.89 (Adapted Stein & Brown method)

Melting Pt (deg C): -65.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.66 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.15E+003 (Mean VP of Antoine & Grain methods)

BP (exp database): 116 deg C

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

Water Solubility at 25 deg C (mg/L): 4.526e+004

log Kow used: 1.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35921 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.88E-006 atm-m3/mole (1.00E+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: 2.168E-005 atm-m3/mole (2.197E+000 Pa-m3/mole)

VP: 8.66 mm Hg (source: MPBPVP)

WS: 4.53E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.12 (KowWin est)

Log Kaw used: -3.394 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.514

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) : 0.6348

Biowin6 (MITI Non-Linear Model): 0.8143

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5288

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): 1.07E+003 Pa (7.99 mm Hg)

Log Koa (Koawin est ): 4.514

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

Mackay model : 2.82E-009

Octanol/air (Koa) model: 8.02E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.02E-007

Mackay model : 2.25E-007

Octanol/air (Koa) model: 6.41E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.1078 E-12 cm3/molecule-sec

Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.555 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):

1.63E-007 (Junge-Pankow, Mackay avg)

6.41E-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 : 13.59 L/kg (Kow method)

Log Koc: 1.133 (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 = 0.407 (BCF = 2.555 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1000 days (HL = 0.07943 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.287 (BCF = 1.938)

Log BAF Arnot-Gobas method (upper trophic) = 0.287 (BAF = 1.938)

log Kow used: 1.12 (estimated)

Volatilization from Water:

Henry LC: 9.88E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 55.94 hours (2.331 days)

Half-Life from Model Lake : 688.1 hours (28.67 days)

Removal In Wastewater Treatment:

Total removal: 2.44 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 0.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.821 5.43 1000

Water 43.3 360 1000

Soil 55.8 720 1000

Sediment 0.0889 3.24e+003 0

Persistence Time: 341 hr

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