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CAS Number: 86-81-7
SMILES : O=Cc(cc(OC)c(OC)c1OC)c1
CHEM : Benzaldehyde, 3,4,5-trimethoxy-
MOL FOR: C10 H12 O4
MOL WT : 196.20
------------------------------ 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) = 1.22
Log Kow (Exper. database match) = 1.39
Exper. Ref: JIN,LJ ET AL. (1998)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00113 (Modified Grain method)
VP (Pa, 25 deg C) : 0.151 (Modified Grain method)
Subcooled liquid VP: 0.00311 mm Hg (25 deg C, Mod-Grain method)
: 0.415 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2974
log Kow used: 1.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1490 mg/L (25 deg C)
Exper. Ref: JIN,LJ ET AL. (1998)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 987.91 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-009 atm-m3/mole (2.82E-004 Pa-m3/mole)
Group Method: 1.51E-005 atm-m3/mole (1.53E+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: 9.809E-008 atm-m3/mole (9.939E-003 Pa-m3/mole)
VP: 0.00113 mm Hg (source: MPBPVP)
WS: 2.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (exp database)
Log Kaw used: -6.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3345
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6135 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9927 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1432
Biowin6 (MITI Non-Linear Model): 0.9796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0631
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): 0.415 Pa (0.00311 mm Hg)
Log Koa (Koawin est ): 8.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23E-006
Octanol/air (Koa) model: 5.3E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000261
Mackay model : 0.000578
Octanol/air (Koa) model: 0.00422
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.4211 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.040 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00042 (Junge-Pankow, Mackay avg)
0.00422 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.5 L/kg (MCI method)
Log Koc: 1.162 (MCI method)
Koc : 37.71 L/kg (Kow method)
Log Koc: 1.577 (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 = 0.584 (BCF = 3.838 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7343 days (HL = 0.1844 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.497 (BCF = 3.139)
Log BAF Arnot-Gobas method (upper trophic) = 0.497 (BAF = 3.139)
log Kow used: 1.39 (expkow database)
Volatilization from Water:
Henry LC: 1.51E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 55.74 hours (2.323 days)
Half-Life from Model Lake : 725.5 hours (30.23 days)
Removal In Wastewater Treatment:
Total removal: 2.77 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.208 2.08 1000
Water 40.8 900 1000
Soil 58.9 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 602 hr