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CAS Number: 4460-86-0

SMILES : O=Cc(c(OC)cc(OC)c1OC)c1

CHEM : Benzaldehyde, 2,4,5-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) = 1.44

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): 0.000412 (Modified Grain method)

VP (Pa, 25 deg C) : 0.055 (Modified Grain method)

MP (exp database): 114 deg C

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): 2716

log Kow used: 1.44 (estimated)

no-melting pt equation used

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: 3.916E-008 atm-m3/mole (3.968E-003 Pa-m3/mole)

VP: 0.000412 mm Hg (source: MPBPVP)

WS: 2.72E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.44 (KowWin est)

Log Kaw used: -6.944 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.384

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 ): 8.384

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.23E-006

Octanol/air (Koa) model: 5.94E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000261

Mackay model : 0.000578

Octanol/air (Koa) model: 0.00473

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 86.9222 E-12 cm3/molecule-sec

Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.477 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00042 (Junge-Pankow, Mackay avg)

0.00473 (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 : 40.19 L/kg (Kow method)

Log Koc: 1.604 (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 = 0.615 (BCF = 4.117 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7202 days (HL = 0.1905 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.531 (BCF = 3.395)

Log BAF Arnot-Gobas method (upper trophic) = 0.531 (BAF = 3.395)

log Kow used: 1.44 (estimated)

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: 2.78 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.291 2.95 1000

Water 40.8 900 1000

Soil 58.8 1.8e+003 1000

Sediment 0.106 8.1e+003 0

Persistence Time: 602 hr

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