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CAS Number: 100743-68-8
SMILES : CCOCCOC(C)C(=O)O(K)
CHEM : potassium 2-(2-ethoxyethoxy)propanoate
MOL FOR: C7 H13 O4 K1
MOL WT : 200.28
------------------------------ 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) = -3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.01E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.01E-007 (Modified Grain method)
Subcooled liquid VP: 1.8E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.4E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.8283e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 7.932E-016 atm-m3/mole (8.037E-011 Pa-m3/mole)
VP: 3.01E-009 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0483
Biowin2 (Non-Linear Model) : 0.0040
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1880 (weeks )
Biowin4 (Primary Survey Model) : 3.9798 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5121
Biowin6 (MITI Non-Linear Model): 0.4978
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2613
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): 2.4E-005 Pa (1.8E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.125
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.819
Mackay model : 0.909
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.0248 E-12 cm3/molecule-sec
Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.342 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.864 (Junge-Pankow, Mackay avg)
not available (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 : 0.006909 L/kg (Kow method)
Log Koc: -2.161 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7392 days (HL = 0.01823 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.030 (BCF = 0.9335)
Log BAF Arnot-Gobas method (upper trophic) = -0.030 (BAF = 0.9335)
log Kow used: -0.04 (estimated)
Volatilization from Water:
Henry LC: 7.93E-016 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.045E+012 hours (4.352E+010 days)
Half-Life from Model Lake : 1.14E+013 hours (4.748E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.24e-007 10.7 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr