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CAS Num: 000120-14-9

SMILES : O=Cc(ccc(OC)c1OC)c1

CHEM : Benzaldehyde, 3,4-dimethoxy-

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ 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) = 1.36

Log Kow (Exper. database match) = 1.22

Exper. Ref: BAZACO,JF & COCA,CM (1989)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 258.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00365 (Modified Grain method)

VP (Pa, 25 deg C) : 0.487 (Modified Grain method)

MP (exp database): 43 deg C

BP (exp database): 281 deg C

Subcooled liquid VP: 0.00532 mm Hg (25 deg C, Mod-Grain method)

: 0.709 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 5820

log Kow used: 1.22 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6320 mg/L (25 deg C)

Exper. Ref: JIN,LJ ET AL. (1998)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1778.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.70E-008 atm-m3/mole (4.76E-003 Pa-m3/mole)

Group Method: 1.86E-005 atm-m3/mole (1.88E+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: 1.371E-007 atm-m3/mole (1.389E-002 Pa-m3/mole)

VP: 0.00365 mm Hg (source: MPBPVP)

WS: 5.82E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.22 (exp database)

Log Kaw used: -5.716 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.936

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2169

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7380 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9589 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0451

Biowin6 (MITI Non-Linear Model): 0.9712

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8692

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): 0.709 Pa (0.00532 mm Hg)

Log Koa (Koawin est ): 6.936

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

Mackay model : 4.23E-006

Octanol/air (Koa) model: 2.12E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000153

Mackay model : 0.000338

Octanol/air (Koa) model: 0.000169

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.9722 E-12 cm3/molecule-sec

Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.589 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000245 (Junge-Pankow, Mackay avg)

0.000169 (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 : 30.37 L/kg (Kow method)

Log Koc: 1.482 (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 = 0.472 (BCF = 2.965 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6189 days (HL = 0.2405 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.394 (BCF = 2.476)

Log BAF Arnot-Gobas method (upper trophic) = 0.394 (BAF = 2.476)

log Kow used: 1.22 (expkow database)

Volatilization from Water:

Henry LC: 1.86E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 41.89 hours (1.746 days)

Half-Life from Model Lake : 565.1 hours (23.55 days)

Removal In Wastewater Treatment:

Total removal: 2.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 1.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.928 9.18 1000

Water 43.8 900 1000

Soil 55.1 1.8e+003 1000

Sediment 0.105 8.1e+003 0

Persistence Time: 561 hr

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