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CAS Num: 000120-25-2

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

CHEM : Benzaldehyde, 4-ethoxy-3-methoxy-

MOL FOR: C10 H12 O3

MOL WT : 180.21

------------------------------ 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) = 1.85

Log Kow (Exper. database match) = 1.63

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

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

Boiling Pt (deg C): 274.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 57.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00313 (Modified Grain method)

VP (Pa, 25 deg C) : 0.417 (Modified Grain method)

MP (exp database): 64.5 deg C

Subcooled liquid VP: 0.00732 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2228

log Kow used: 1.63 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1160 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 559.94 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 6.24E-008 atm-m3/mole (6.32E-003 Pa-m3/mole)

Group Method: 2.50E-005 atm-m3/mole (2.54E+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: 3.331E-007 atm-m3/mole (3.375E-002 Pa-m3/mole)

VP: 0.00313 mm Hg (source: MPBPVP)

WS: 2.23E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.63 (exp database)

Log Kaw used: -5.593 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.223

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2102

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7070 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9386 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0528

Biowin6 (MITI Non-Linear Model): 0.9718

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8952

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): 0.976 Pa (0.00732 mm Hg)

Log Koa (Koawin est ): 7.223

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

Mackay model : 3.07E-006

Octanol/air (Koa) model: 4.1E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000111

Mackay model : 0.000246

Octanol/air (Koa) model: 0.000328

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.3160 E-12 cm3/molecule-sec

Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.853 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000178 (Junge-Pankow, Mackay avg)

0.000328 (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 : 51.2 L/kg (Kow method)

Log Koc: 1.709 (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 = 0.742 (BCF = 5.527 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5047 days (HL = 0.3128 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.698 (BCF = 4.989)

Log BAF Arnot-Gobas method (upper trophic) = 0.698 (BAF = 4.989)

log Kow used: 1.63 (expkow database)

Volatilization from Water:

Henry LC: 2.5E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 32.81 hours (1.367 days)

Half-Life from Model Lake : 470.5 hours (19.6 days)

Removal In Wastewater Treatment:

Total removal: 3.35 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 1.36 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.872 7.7 1000

Water 43.9 900 1000

Soil 55.1 1.8e+003 1000

Sediment 0.105 8.1e+003 0

Persistence Time: 537 hr

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