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CAS Number: 17273-89-1

SMILES : C1CCC(C1)C(=O)O([Na])

CHEM :

MOL FOR: C6 H9 O2 Na1

MOL WT : 136.13

------------------------------ 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) = -1.95

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

Boiling Pt (deg C): 442.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 176.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.97E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 2.62E-006 (Modified Grain method)

Subcooled liquid VP: 7.39E-007 mm Hg (25 deg C, Mod-Grain method)

: 9.85E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -1.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12795 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 : 7.53E-007 atm-m3/mole (7.63E-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: 3.529E-015 atm-m3/mole (3.575E-010 Pa-m3/mole)

VP: 1.97E-008 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.95 (KowWin est)

Log Kaw used: -4.512 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.562

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7659

Biowin2 (Non-Linear Model) : 0.8840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0686 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6451

Biowin6 (MITI Non-Linear Model): 0.7652

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5823

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): 9.85E-005 Pa (7.39E-007 mm Hg)

Log Koa (Koawin est ): 2.562

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

Mackay model : 0.0304

Octanol/air (Koa) model: 8.95E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.524

Mackay model : 0.709

Octanol/air (Koa) model: 7.16E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.1997 E-12 cm3/molecule-sec

Half-Life = 2.547 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 30.562 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.616 (Junge-Pankow, Mackay avg)

7.16E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.083 L/kg (MCI method)

Log Koc: 0.958 (MCI method)

Koc : 0.1194 L/kg (Kow method)

Log Koc: -0.923 (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) = -0.9153 days (HL = 0.1215 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.824 (BCF = 6.675)

Log BAF Arnot-Gobas method (upper trophic) = 0.824 (BAF = 6.675)

log Kow used: 1.87 (estimated)

Volatilization from Water:

Henry LC: 7.53E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 908.4 hours (37.85 days)

Half-Life from Model Lake : 1.001E+004 hours (417 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.64 61.1 1000

Water 31.9 208 1000

Soil 65.4 416 1000

Sediment 0.066 1.87e+003 0

Persistence Time: 330 hr

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