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CAS Number: 94-53-1
SMILES : O=C(O)c(ccc(OCO1)c12)c2
CHEM : 1,3-Benzodioxole-5-carboxylic acid
MOL FOR: C8 H6 O4
MOL WT : 166.13
------------------------------ 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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 100.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.5E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000867 (Modified Grain method)
MP (exp database): 229 deg C
Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)
: 0.135 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1424
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 165.41 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzodioxoles -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.26E-010 atm-m3/mole (1.28E-005 Pa-m3/mole)
Group Method: 6.00E-007 atm-m3/mole (6.08E-002 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: 9.978E-010 atm-m3/mole (1.011E-004 Pa-m3/mole)
VP: 6.5E-006 mm Hg (source: MPBPVP)
WS: 1.42E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -8.288 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.228
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1091
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8037 (weeks )
Biowin4 (Primary Survey Model) : 3.7700 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0297
Biowin6 (MITI Non-Linear Model): 0.9682
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0514
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): 0.135 Pa (0.00101 mm Hg)
Log Koa (Koawin est ): 10.228
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-005
Octanol/air (Koa) model: 0.00415
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000804
Mackay model : 0.00178
Octanol/air (Koa) model: 0.249
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5953 E-12 cm3/molecule-sec
Half-Life = 1.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.377 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00129 (Junge-Pankow, Mackay avg)
0.249 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 21.91 L/kg (Kow method)
Log Koc: 1.341 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5416 days (HL = 0.2874 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.946 (BCF = 8.84)
Log BAF Arnot-Gobas method (upper trophic) = 0.946 (BAF = 8.84)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 6E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1259 hours (52.46 days)
Half-Life from Model Lake : 1.384E+004 hours (576.8 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.10 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.1 26.8 1000
Water 37.9 360 1000
Soil 60 720 1000
Sediment 0.0853 3.24e+003 0
Persistence Time: 410 hr