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CAS Num: 000135-02-4

SMILES : O=Cc(c(OC)ccc1)c1

CHEM : Benzaldehyde, 2-methoxy-

MOL FOR: C8 H8 O2

MOL WT : 136.15

------------------------------ 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) = 1.79

Log Kow (Exper. database match) = 1.72

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

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

Boiling Pt (deg C): 221.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 12.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0286 (Modified Grain method)

VP (Pa, 25 deg C) : 3.82 (Modified Grain method)

MP (exp database): 37.5 deg C

BP (exp database): 243.5 deg C

Subcooled liquid VP: 0.0371 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2951

log Kow used: 1.72 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3096.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 7.94E-007 atm-m3/mole (8.05E-002 Pa-m3/mole)

Group Method: 2.28E-005 atm-m3/mole (2.31E+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: 1.736E-006 atm-m3/mole (1.759E-001 Pa-m3/mole)

VP: 0.0286 mm Hg (source: MPBPVP)

WS: 2.95E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.72 (exp database)

Log Kaw used: -4.489 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.209

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0993

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8625 (weeks )

Biowin4 (Primary Survey Model) : 3.9251 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9470

Biowin6 (MITI Non-Linear Model): 0.9594

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6754

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): 4.95 Pa (0.0371 mm Hg)

Log Koa (Koawin est ): 6.209

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

Mackay model : 6.06E-007

Octanol/air (Koa) model: 3.97E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.19E-005

Mackay model : 4.85E-005

Octanol/air (Koa) model: 3.18E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.7890 E-12 cm3/molecule-sec

Half-Life = 0.431 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.178 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.52E-005 (Junge-Pankow, Mackay avg)

3.18E-005 (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 : 50.48 L/kg (Kow method)

Log Koc: 1.703 (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 = 0.802 (BCF = 6.337 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2976 days (HL = 0.504 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.111)

Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.111)

log Kow used: 1.72 (expkow database)

Volatilization from Water:

Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 31.15 hours (1.298 days)

Half-Life from Model Lake : 437.7 hours (18.24 days)

Removal In Wastewater Treatment:

Total removal: 3.28 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.94 percent

Total to Air: 1.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.58 10.4 1000

Water 40.1 360 1000

Soil 58.2 720 1000

Sediment 0.0903 3.24e+003 0

Persistence Time: 340 hr

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