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CAS Num: 010031-82-0
SMILES : O=Cc(ccc(OCC)c1)c1
CHEM : Benzaldehyde, 4-ethoxy-
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ 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) = 2.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 240.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0287 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.83 (Mean VP of Antoine & Grain methods)
MP (exp database): 13.5 deg C
BP (exp database): 249 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 851.7
log Kow used: 2.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 991.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)
Group Method: 3.08E-005 atm-m3/mole (3.12E+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: 6.659E-006 atm-m3/mole (6.747E-001 Pa-m3/mole)
VP: 0.0287 mm Hg (source: MPBPVP)
WS: 852 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (KowWin est)
Log Kaw used: -4.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0926
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8315 (weeks )
Biowin4 (Primary Survey Model) : 3.9048 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9547
Biowin6 (MITI Non-Linear Model): 0.9603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7014
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): 3.73 Pa (0.028 mm Hg)
Log Koa (Koawin est ): 6.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.04E-007
Octanol/air (Koa) model: 1.09E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.9E-005
Mackay model : 6.43E-005
Octanol/air (Koa) model: 8.71E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.1328 E-12 cm3/molecule-sec
Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.260 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.67E-005 (Junge-Pankow, Mackay avg)
8.71E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 12.95 L/kg (MCI method)
Log Koc: 1.112 (MCI method)
Koc : 103 L/kg (Kow method)
Log Koc: 2.013 (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 = 1.173 (BCF = 14.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1366 days (HL = 0.7302 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.290 (BCF = 19.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.290 (BAF = 19.51)
log Kow used: 2.28 (estimated)
Volatilization from Water:
Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 24.55 hours (1.023 days)
Half-Life from Model Lake : 370.5 hours (15.44 days)
Removal In Wastewater Treatment:
Total removal: 4.22 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 percent
Total to Air: 1.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.38 8.52 1000
Water 38.7 360 1000
Soil 59.8 720 1000
Sediment 0.092 3.24e+003 0
Persistence Time: 337 hr