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CAS Number: 59643-85-5
SMILES : OC(C)C(=O)Oc1c(OC)cccc1
CHEM :
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ 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) = 0.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00773 (Modified Grain method)
Subcooled liquid VP: 0.000152 mm Hg (25 deg C, Mod-Grain method)
: 0.0203 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.344e+004
log Kow used: 0.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50560 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.94E-007 atm-m3/mole (8.05E-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: 3.447E-010 atm-m3/mole (3.493E-005 Pa-m3/mole)
VP: 5.8E-005 mm Hg (source: MPBPVP)
WS: 4.34E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.62 (KowWin est)
Log Kaw used: -4.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.109
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1190
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0076 (weeks )
Biowin4 (Primary Survey Model) : 4.0002 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8116
Biowin6 (MITI Non-Linear Model): 0.8864
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6120
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): 0.0203 Pa (0.000152 mm Hg)
Log Koa (Koawin est ): 5.109
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000148
Octanol/air (Koa) model: 3.16E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00532
Mackay model : 0.0117
Octanol/air (Koa) model: 2.52E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.0368 E-12 cm3/molecule-sec
Half-Life = 0.562 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.742 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00851 (Junge-Pankow, Mackay avg)
2.52E-006 (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 : 7.029 L/kg (Kow method)
Log Koc: 0.847 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.208E+001 L/mol-sec
Kb Half-Life at pH 8: 15.944 hours
Kb Half-Life at pH 7: 6.643 days
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -1.8033 days (HL = 0.01573 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.026 (BCF = 1.062)
Log BAF Arnot-Gobas method (upper trophic) = 0.026 (BAF = 1.062)
log Kow used: 0.62 (estimated)
Volatilization from Water:
Henry LC: 7.94E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1034 hours (43.1 days)
Half-Life from Model Lake : 1.14E+004 hours (475 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 13.5 1000
Water 39 360 1000
Soil 59.5 720 1000
Sediment 0.0879 3.24e+003 0
Persistence Time: 388 hr