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CAS Number: 74457-59-3



MOL FOR: C9 H16 O3

MOL WT : 172.23

------------------------------ 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) = 1.33

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

Boiling Pt (deg C): 274.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00319 (Modified Grain method)

VP (Pa, 25 deg C) : 0.426 (Modified Grain method)

Subcooled liquid VP: 0.0074 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.095e+004

log Kow used: 1.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 42449 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.52E-009 atm-m3/mole (1.54E-004 Pa-m3/mole)

Group Method: 5.23E-010 atm-m3/mole (5.30E-005 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: 6.602E-008 atm-m3/mole (6.689E-003 Pa-m3/mole)

VP: 0.00319 mm Hg (source: MPBPVP)

WS: 1.1E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.33 (KowWin est)

Log Kaw used: -7.207 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.537

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7451

Biowin2 (Non-Linear Model) : 0.6799

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1607 (weeks )

Biowin4 (Primary Survey Model) : 3.9626 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4974

Biowin6 (MITI Non-Linear Model): 0.5596

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1125

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): 0.987 Pa (0.0074 mm Hg)

Log Koa (Koawin est ): 8.537

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

Mackay model : 3.04E-006

Octanol/air (Koa) model: 8.45E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00011

Mackay model : 0.000243

Octanol/air (Koa) model: 0.00672

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.3347 E-12 cm3/molecule-sec

Half-Life = 1.035 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.419 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000176 (Junge-Pankow, Mackay avg)

0.00672 (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 : 12.22 L/kg (Kow method)

Log Koc: 1.087 (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) = -0.9692 days (HL = 0.1074 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.426 (BCF = 2.667)

Log BAF Arnot-Gobas method (upper trophic) = 0.426 (BAF = 2.667)

log Kow used: 1.33 (estimated)

Volatilization from Water:

Henry LC: 5.23E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.469E+006 hours (6.121E+004 days)

Half-Life from Model Lake : 1.603E+007 hours (6.678E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.93 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0111 24.8 1000

Water 30.6 360 1000

Soil 69.3 720 1000

Sediment 0.0689 3.24e+003 0

Persistence Time: 638 hr

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