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CAS Num: 005461-08-5
SMILES : O=C(OCc(ccc(OCO1)c12)c2)C(C)C
CHEM : Propanoic acid, 2-methyl-, 1,3-benzodioxol-5-ylmethyl ester
MOL FOR: C12 H14 O4
MOL WT : 222.24
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 305.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000439 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0585 (Modified Grain method)
Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)
: 0.189 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 82.97
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.315 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.90E-008 atm-m3/mole (2.94E-003 Pa-m3/mole)
Group Method: 6.14E-005 atm-m3/mole (6.23E+000 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: 1.547E-006 atm-m3/mole (1.568E-001 Pa-m3/mole)
VP: 0.000439 mm Hg (source: MPBPVP)
WS: 83 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -5.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.976
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0797
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7320 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9103 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7240
Biowin6 (MITI Non-Linear Model): 0.8338
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6253
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.189 Pa (0.00142 mm Hg)
Log Koa (Koawin est ): 8.976
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-005
Octanol/air (Koa) model: 0.000232
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000572
Mackay model : 0.00127
Octanol/air (Koa) model: 0.0182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.8392 E-12 cm3/molecule-sec
Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000919 (Junge-Pankow, Mackay avg)
0.0182 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 87.15 L/kg (MCI method)
Log Koc: 1.940 (MCI method)
Koc : 455.4 L/kg (Kow method)
Log Koc: 2.658 (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 = 1.680 (BCF = 47.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1408 days (HL = 0.07232 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.378 (BCF = 23.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.378 (BAF = 23.87)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 6.14E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 15.74 hours
Half-Life from Model Lake : 296.7 hours (12.36 days)
Removal In Wastewater Treatment:
Total removal: 9.04 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.90 percent
Total to Air: 3.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.459 5.05 1000
Water 24 900 1000
Soil 75.4 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 719 hr