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CAS Num: 006939-75-9
SMILES : CC(=O)CCC(=O)OCc1ccccc1
CHEM :
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 299.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000828 (Modified Grain method)
VP (Pa, 25 deg C) : 0.11 (Modified Grain method)
Subcooled liquid VP: 0.002 mm Hg (25 deg C, Mod-Grain method)
: 0.267 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2109
log Kow used: 1.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1107.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-008 atm-m3/mole (1.28E-003 Pa-m3/mole)
Group Method: 2.81E-010 atm-m3/mole (2.85E-005 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: 1.065E-007 atm-m3/mole (1.080E-002 Pa-m3/mole)
VP: 0.000828 mm Hg (source: MPBPVP)
WS: 2.11E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.50 (KowWin est)
Log Kaw used: -6.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.788
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9585
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8831 (weeks )
Biowin4 (Primary Survey Model) : 3.7618 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6447
Biowin6 (MITI Non-Linear Model): 0.7696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3221
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): 0.267 Pa (0.002 mm Hg)
Log Koa (Koawin est ): 7.788
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-005
Octanol/air (Koa) model: 1.51E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000406
Mackay model : 0.000899
Octanol/air (Koa) model: 0.0012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.4323 E-12 cm3/molecule-sec
Half-Life = 1.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.221 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000653 (Junge-Pankow, Mackay avg)
0.0012 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 82.71 L/kg (MCI method)
Log Koc: 1.918 (MCI method)
Koc : 76.7 L/kg (Kow method)
Log Koc: 1.885 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.495E-001 L/mol-sec
Kb Half-Life at pH 8: 53.652 days
Kb Half-Life at pH 7: 1.469 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.660 (BCF = 4.567 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2862 days (HL = 0.005174 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.172 (BCF = 1.487)
Log BAF Arnot-Gobas method (upper trophic) = 0.172 (BAF = 1.487)
log Kow used: 1.50 (estimated)
Volatilization from Water:
Henry LC: 2.81E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.992E+006 hours (1.247E+005 days)
Half-Life from Model Lake : 3.264E+007 hours (1.36E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 0.00518 30.4 1000
Water 20 360 1000
Soil 79.9 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 738 hr