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1,3-Benzodioxol-5-carbaldehyd
1,3-Benzodioxole-5-carbaldehyde
1,3-Benzodioxole-5-carbaldéhyde
1,3-benzodioxole-5-carboxaldehyde
120-57-0
[RN]
131691
[Beilstein]
204-409-7
[EINECS/ELINCS]
2H-1,3-Benzodioxole-5-Carbaldehyde
3,4-(methylenedioxy)benzaldehyde
3,4-dihydroxybenzaldehyde methylene ketal
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3,4-Methylenedioxybenzaldehyde
5-formyl-1,3-benzodioxole
BENZALDEHYDE, 3,4-(METHYLENEDIOXY)-
Benzo[1,3]dioxole-5-carbaldehyde
heliotropin
[Wiki]
heliotropine
piperonal
[Wiki]
PIPERONALDEHYDE
Piperonyl aldehyde
piperonylaldehyde
protocatechuic aldehyde methylene ether
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80820_FLUKA
MFCD00005828
P49104_ALDRICH
W291102_ALDRICH
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 v1.42):
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)
MP (exp database): 37 deg C
BP (exp database): 263 deg C
VP (exp database): 1.00E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.0131 mm Hg (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
Wat Sol (Exper. database match) = 3500.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.56E-008 atm-m3/mole
Group Method: 3.70E-004 atm-m3/mole
Exper Database: 5.60E-07 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.178E-007 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10.18
Log Koc: 1.008
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.108 (BCF = 1.284)
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 1.05 9.01 1000
Water 42.8 360 1000
Soil 56.1 720 1000
Sediment 0.0866 3.24e+003 0
Persistence Time: 370 hr
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