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CAS Number: 6951-08-2
SMILES : O=C(OCC)c(ccc(OCO1)c12)c2
CHEM : 1,3-Benzodioxole-5-carboxylic acid, ethyl ester
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ 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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0042 (Modified Grain method)
VP (Pa, 25 deg C) : 0.56 (Modified Grain method)
MP (exp database): 18.5 deg C
BP (exp database): 285.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 433.5
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 117.98 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.36E-008 atm-m3/mole (5.43E-003 Pa-m3/mole)
Group Method: 3.22E-004 atm-m3/mole (3.27E+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: 2.476E-006 atm-m3/mole (2.508E-001 Pa-m3/mole)
VP: 0.0042 mm Hg (source: MPBPVP)
WS: 434 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -5.659 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.039
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0931
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7940 (weeks )
Biowin4 (Primary Survey Model) : 3.9508 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9628
Biowin6 (MITI Non-Linear Model): 0.9551
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9041
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): 0.56 Pa (0.0042 mm Hg)
Log Koa (Koawin est ): 8.039
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.36E-006
Octanol/air (Koa) model: 2.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000193
Mackay model : 0.000428
Octanol/air (Koa) model: 0.00214
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8626 E-12 cm3/molecule-sec
Half-Life = 1.084 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.014 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000311 (Junge-Pankow, Mackay avg)
0.00214 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.2 L/kg (MCI method)
Log Koc: 1.494 (MCI method)
Koc : 194 L/kg (Kow method)
Log Koc: 2.288 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.079E-002 L/mol-sec
Kb Half-Life at pH 8: 113.314 days
Kb Half-Life at pH 7: 3.102 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.238 (BCF = 17.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9680 days (HL = 0.1076 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.183 (BCF = 15.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.183 (BAF = 15.26)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 0.000322 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.956 hours
Half-Life from Model Lake : 160 hours (6.667 days)
Removal In Wastewater Treatment:
Total removal: 15.33 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.45 percent
Total to Air: 12.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.21 26 1000
Water 36 360 1000
Soil 56.7 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 236 hr