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CAS Number: 30614-73-4
SMILES : o1cc(COC(=O)C)c(COC(=O)C)c1
CHEM :
MOL FOR: C10 H12 O5
MOL WT : 212.20
------------------------------ 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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0227 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.02 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1837
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4226.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.71E-008 atm-m3/mole (3.76E-003 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: 3.450E-006 atm-m3/mole (3.496E-001 Pa-m3/mole)
VP: 0.0227 mm Hg (source: MPBPVP)
WS: 1.84E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -5.819 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9949
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0106 (weeks )
Biowin4 (Primary Survey Model) : 3.9995 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6742
Biowin6 (MITI Non-Linear Model): 0.7895
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8151
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): 2.97 Pa (0.0223 mm Hg)
Log Koa (Koawin est ): 7.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-006
Octanol/air (Koa) model: 5.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.64E-005
Mackay model : 8.07E-005
Octanol/air (Koa) model: 0.000449
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.6800 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.021 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.86E-005 (Junge-Pankow, Mackay avg)
0.000449 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 50.47 L/kg (MCI method)
Log Koc: 1.703 (MCI method)
Koc : 44.23 L/kg (Kow method)
Log Koc: 1.646 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.433E+000 L/mol-sec
Kb Half-Life at pH 8: 2.337 days
Kb Half-Life at pH 7: 23.370 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.682 (BCF = 4.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.1366 days (HL = 0.0007302 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.183 (BCF = 1.525)
Log BAF Arnot-Gobas method (upper trophic) = 0.183 (BAF = 1.525)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 3.71E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.299E+004 hours (957.9 days)
Half-Life from Model Lake : 2.509E+005 hours (1.046E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.171 2.04 1000
Water 28.6 360 1000
Soil 71.1 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 472 hr