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CAS Num: 000881-68-5
SMILES : O=C(Oc(c(OC)cc(c1)C(=O))c1)C
CHEM : Benzaldehyde, 4-(acetyloxy)-3-methoxy-
MOL FOR: C10 H10 O4
MOL WT : 194.19
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 293.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000958 (Modified Grain method)
VP (Pa, 25 deg C) : 0.128 (Modified Grain method)
Subcooled liquid VP: 0.0027 mm Hg (25 deg C, Mod-Grain method)
: 0.36 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3057
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4959 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.56E-009 atm-m3/mole (9.68E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.007E-008 atm-m3/mole (8.113E-003 Pa-m3/mole)
VP: 0.000958 mm Hg (source: MPBPVP)
WS: 3.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -6.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.798
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2458
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8744 (weeks )
Biowin4 (Primary Survey Model) : 4.0703 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1103
Biowin6 (MITI Non-Linear Model): 0.9788
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8631
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): 0.36 Pa (0.0027 mm Hg)
Log Koa (Koawin est ): 7.798
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.33E-006
Octanol/air (Koa) model: 1.54E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000301
Mackay model : 0.000666
Octanol/air (Koa) model: 0.00123
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.7614 E-12 cm3/molecule-sec
Half-Life = 0.415 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.982 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000484 (Junge-Pankow, Mackay avg)
0.00123 (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 : 28.51 L/kg (Kow method)
Log Koc: 1.455 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.633E+000 L/mol-sec
Kb Half-Life at pH 8: 1.731 days
Kb Half-Life at pH 7: 17.313 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.583 (BCF = 3.826 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3303 days (HL = 0.04674 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.391 (BCF = 2.462)
Log BAF Arnot-Gobas method (upper trophic) = 0.391 (BAF = 2.462)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 9.56E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.534E+004 hours (3556 days)
Half-Life from Model Lake : 9.311E+005 hours (3.88E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.172 9.96 1000
Water 31.9 360 1000
Soil 67.8 720 1000
Sediment 0.0719 3.24e+003 0
Persistence Time: 580 hr