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CAS Number: 5780-07-4
SMILES : O=Cc(cc(OCO1)c1c2OC)c2
CHEM : 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
MOL FOR: C9 H8 O4
MOL WT : 180.16
------------------------------ 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) = 1.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00105 (Modified Grain method)
VP (Pa, 25 deg C) : 0.14 (Modified Grain method)
Subcooled liquid VP: 0.00331 mm Hg (25 deg C, Mod-Grain method)
: 0.442 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1438
log Kow used: 1.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 334.04 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.23E-010 atm-m3/mole (9.36E-005 Pa-m3/mole)
Group Method: 3.01E-004 atm-m3/mole (3.05E+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: 1.731E-007 atm-m3/mole (1.754E-002 Pa-m3/mole)
VP: 0.00105 mm Hg (source: MPBPVP)
WS: 1.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.85 (KowWin est)
Log Kaw used: -7.423 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3421
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6490 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0158 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2098
Biowin6 (MITI Non-Linear Model): 0.9894
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1023
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): 0.441 Pa (0.00331 mm Hg)
Log Koa (Koawin est ): 9.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.8E-006
Octanol/air (Koa) model: 0.00046
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000245
Mackay model : 0.000544
Octanol/air (Koa) model: 0.0355
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.9497 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.036 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000394 (Junge-Pankow, Mackay avg)
0.0355 (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 : 67.76 L/kg (Kow method)
Log Koc: 1.831 (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 = 0.890 (BCF = 7.755 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4473 days (HL = 0.357 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.886 (BCF = 7.7)
Log BAF Arnot-Gobas method (upper trophic) = 0.886 (BAF = 7.7)
log Kow used: 1.85 (estimated)
Volatilization from Water:
Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.98 hours
Half-Life from Model Lake : 156 hours (6.499 days)
Removal In Wastewater Treatment:
Total removal: 14.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 12.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.949 2.07 1000
Water 53.2 900 1000
Soil 45.7 1.8e+003 1000
Sediment 0.127 8.1e+003 0
Persistence Time: 228 hr