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CAS Number: 4247-02-3
SMILES : Oc1ccc(C(=O)OCC(C)C)cc1
CHEM :
MOL FOR: C11 H14 O3
MOL WT : 194.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000381 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0508 (Modified Grain method)
Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)
: 0.144 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 223.7
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 222.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.45E-009 atm-m3/mole (8.56E-004 Pa-m3/mole)
Group Method: 7.22E-009 atm-m3/mole (7.31E-004 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.353E-007 atm-m3/mole (4.410E-002 Pa-m3/mole)
VP: 0.000381 mm Hg (source: MPBPVP)
WS: 224 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -6.462 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.862
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9451
Biowin2 (Non-Linear Model) : 0.9947
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9665 (weeks )
Biowin4 (Primary Survey Model) : 3.8362 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5747
Biowin6 (MITI Non-Linear Model): 0.6687
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4079
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): 0.144 Pa (0.00108 mm Hg)
Log Koa (Koawin est ): 9.862
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-005
Octanol/air (Koa) model: 0.00179
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000752
Mackay model : 0.00166
Octanol/air (Koa) model: 0.125
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.4725 E-12 cm3/molecule-sec
Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.296 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00121 (Junge-Pankow, Mackay avg)
0.125 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 439.3 L/kg (MCI method)
Log Koc: 2.643 (MCI method)
Koc : 807.2 L/kg (Kow method)
Log Koc: 2.907 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.277E-003 L/mol-sec
Kb Half-Life at pH 8: 6.702 years
Kb Half-Life at pH 7: 67.018 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.908 (BCF = 80.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2636 days (HL = 0.0545 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.334 (BCF = 21.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.334 (BAF = 21.56)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 7.22E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.13E+005 hours (4709 days)
Half-Life from Model Lake : 1.233E+006 hours (5.138E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 0.115 16.6 1000
Water 17.5 360 1000
Soil 82.1 720 1000
Sediment 0.309 3.24e+003 0
Persistence Time: 734 hr