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CAS Number: 737776-59-9
SMILES : CC(Cc1cc2c(cc1)OCO2)C=O
CHEM : (2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropanal
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000805 (Modified Grain method)
VP (Pa, 25 deg C) : 0.107 (Modified Grain method)
Subcooled liquid VP: 0.00249 mm Hg (25 deg C, Mod-Grain method)
: 0.332 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 342.6
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 88.016 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 : 1.12E-008 atm-m3/mole (1.14E-003 Pa-m3/mole)
Group Method: 5.11E-005 atm-m3/mole (5.18E+000 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: 5.943E-007 atm-m3/mole (6.022E-002 Pa-m3/mole)
VP: 0.000805 mm Hg (source: MPBPVP)
WS: 343 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -6.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2592
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6056 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8528 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8806
Biowin6 (MITI Non-Linear Model): 0.9403
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5412
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): 0.332 Pa (0.00249 mm Hg)
Log Koa (Koawin est ): 8.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E-006
Octanol/air (Koa) model: 0.000173
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000326
Mackay model : 0.000722
Octanol/air (Koa) model: 0.0137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 75.1315 E-12 cm3/molecule-sec
Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.708 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000524 (Junge-Pankow, Mackay avg)
0.0137 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.05 L/kg (MCI method)
Log Koc: 1.178 (MCI method)
Koc : 157 L/kg (Kow method)
Log Koc: 2.196 (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 = 1.325 (BCF = 21.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2895 days (HL = 0.5135 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.473 (BCF = 29.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.473 (BAF = 29.71)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 5.11E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 17.3 hours
Half-Life from Model Lake : 305 hours (12.71 days)
Removal In Wastewater Treatment:
Total removal: 5.70 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.97 percent
Total to Air: 2.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.506 3.42 1000
Water 40.8 900 1000
Soil 58.6 1.8e+003 1000
Sediment 0.107 8.1e+003 0
Persistence Time: 494 hr