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CAS Number: 501-30-4


CHEM : 4H-Pyran-4-one, 5-hydroxy-2-(hydroxymethyl)-


MOL WT : 142.11

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -1.25

Log Kow (Exper. database match) = -0.64

Exper. Ref: KONTOGHIORGHES,GJ (1988)

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

Boiling Pt (deg C): 322.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.68E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000102 (Modified Grain method)

MP (exp database): 153.5 deg C

Subcooled liquid VP: 1.57E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0021 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.346e+005

log Kow used: -0.64 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2522e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Vinyl/Allyl Alcohols

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

Bond Method : 2.39E-007 atm-m3/mole (2.42E-002 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: 1.537E-013 atm-m3/mole (1.557E-008 Pa-m3/mole)

VP: 7.68E-007 mm Hg (source: MPBPVP)

WS: 9.35E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.64 (exp database)

Log Kaw used: -5.010 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.370

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6568

Biowin2 (Non-Linear Model) : 0.3416

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1739 (weeks )

Biowin4 (Primary Survey Model) : 3.8696 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7926

Biowin6 (MITI Non-Linear Model): 0.8381

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3314

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): 0.00209 Pa (1.57E-005 mm Hg)

Log Koa (Koawin est ): 4.370

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

Mackay model : 0.00143

Octanol/air (Koa) model: 5.75E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0492

Mackay model : 0.103

Octanol/air (Koa) model: 4.6E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 64.3790 E-12 cm3/molecule-sec

Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.994 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec

Half-Life = 0.873 Days (at 7E11 mol/cm3)

Half-Life = 20.955 Hrs

Fraction sorbed to airborne particulates (phi):

0.076 (Junge-Pankow, Mackay avg)

4.6E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 0.7132 L/kg (Kow method)

Log Koc: -0.147 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2027 days (HL = 0.00627 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)

Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)

log Kow used: -0.64 (expkow database)

Volatilization from Water:

Henry LC: 2.39E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2922 hours (121.7 days)

Half-Life from Model Lake : 3.197E+004 hours (1332 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.391 3.35 1000

Water 39.1 360 1000

Soil 60.4 720 1000

Sediment 0.088 3.24e+003 0

Persistence Time: 389 hr

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