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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