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CAS Num: 000120-57-0
SMILES : O=Cc(ccc(OCO1)c12)c2
CHEM : 1,3-Benzodioxole-5-carboxaldehyde
MOL FOR: C8 H6 O3
MOL WT : 150.13
------------------------------ 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) = 1.77
Log Kow (Exper. database match) = 1.05
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 256.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0106 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41 (Modified Grain method)
MP (exp database): 37 deg C
BP (exp database): 263 deg C
VP (exp database): 1.00E-02 mm Hg (1.33E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.0131 mm Hg (25 deg C, exp database VP )
: 1.75 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9612
log Kow used: 1.05 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3500 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 591.58 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 : 1.56E-008 atm-m3/mole (1.58E-003 Pa-m3/mole)
Group Method: 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)
Exper Database: 5.60E-07 atm-m3/mole (5.67E-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: 2.178E-007 atm-m3/mole (2.207E-002 Pa-m3/mole)
VP: 0.0106 mm Hg (source: MPBPVP)
WS: 9.61E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.05 (exp database)
Log Kaw used: -4.640 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.690
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2245
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7735 (weeks )
Biowin4 (Primary Survey Model) : 3.9820 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1117
Biowin6 (MITI Non-Linear Model): 0.9849
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9084
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): 1.75 Pa (0.0131 mm Hg)
Log Koa (Koawin est ): 5.690
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-006
Octanol/air (Koa) model: 1.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.2E-005
Mackay model : 0.000137
Octanol/air (Koa) model: 9.62E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.5008 E-12 cm3/molecule-sec
Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.97E-005 (Junge-Pankow, Mackay avg)
9.62E-006 (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 : 24.46 L/kg (Kow method)
Log Koc: 1.388 (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 v3.00):
Log BCF from regression-based method = 0.360 (BCF = 2.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5265 days (HL = 0.2975 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.299 (BCF = 1.991)
Log BAF Arnot-Gobas method (upper trophic) = 0.299 (BAF = 1.991)
log Kow used: 1.05 (expkow database)
Volatilization from Water:
Henry LC: 5.6E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1282 hours (53.43 days)
Half-Life from Model Lake : 1.409E+004 hours (587.1 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.995 9.01 1000
Water 39.2 360 1000
Soil 59.8 720 1000
Sediment 0.0882 3.24e+003 0
Persistence Time: 387 hr