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CAS Num: 071172-26-4
SMILES : CC(C)C(=O)OCc1ccc(OC)cc1
CHEM :
MOL FOR: C12 H16 O3
MOL WT : 208.26
------------------------------ 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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 276.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0046 (Modified Grain method)
VP (Pa, 25 deg C) : 0.614 (Modified Grain method)
Subcooled liquid VP: 0.00685 mm Hg (25 deg C, Mod-Grain method)
: 0.913 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 94.68
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 77.415 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-006 atm-m3/mole (1.50E-001 Pa-m3/mole)
Group Method: 3.79E-006 atm-m3/mole (3.84E-001 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: 1.331E-005 atm-m3/mole (1.349E+000 Pa-m3/mole)
VP: 0.0046 mm Hg (source: MPBPVP)
WS: 94.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: -4.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.288
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9545
Biowin2 (Non-Linear Model) : 0.9983
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8210 (weeks )
Biowin4 (Primary Survey Model) : 3.8533 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5593
Biowin6 (MITI Non-Linear Model): 0.6449
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3923
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): 0.913 Pa (0.00685 mm Hg)
Log Koa (Koawin est ): 7.288
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.28E-006
Octanol/air (Koa) model: 4.76E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000119
Mackay model : 0.000263
Octanol/air (Koa) model: 0.000381
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.4587 E-12 cm3/molecule-sec
Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.357 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000191 (Junge-Pankow, Mackay avg)
0.000381 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 219.2 L/kg (MCI method)
Log Koc: 2.341 (MCI method)
Koc : 410.7 L/kg (Kow method)
Log Koc: 2.614 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.464E-001 L/mol-sec
Kb Half-Life at pH 8: 54.800 days
Kb Half-Life at pH 7: 1.500 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.693 (BCF = 49.31 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1120 days (HL = 0.07727 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.405 (BCF = 25.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.405 (BAF = 25.41)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 3.79E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 224.4 hours (9.35 days)
Half-Life from Model Lake : 2569 hours (107 days)
Removal In Wastewater Treatment:
Total removal: 6.53 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.19 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.832 8.71 1000
Water 26.1 360 1000
Soil 72.8 720 1000
Sediment 0.267 3.24e+003 0
Persistence Time: 453 hr