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CAS Num: 000529-20-4

SMILES : Cc1ccccc1C=O

CHEM : 2-Methylbenzaldehyde

MOL FOR: C8 H8 O1

MOL WT : 120.15

------------------------------ 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) = 2.26

Log Kow (Exper. database match) = 2.26

Exper. Ref: SANGSTER (1994)

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

Boiling Pt (deg C): 201.50 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 48.1 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 200 deg C

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

Water Solubility at 25 deg C (mg/L): 1178

log Kow used: 2.26 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1732 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.48E-005 atm-m3/mole (1.50E+000 Pa-m3/mole)

Group Method: 3.01E-005 atm-m3/mole (3.05E+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: 4.845E-005 atm-m3/mole (4.909E+000 Pa-m3/mole)

VP: 0.361 mm Hg (source: MPBPVP)

WS: 1.18E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (exp database)

Log Kaw used: -3.218 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.478

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0296

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8811 (weeks )

Biowin4 (Primary Survey Model) : 3.8025 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8404

Biowin6 (MITI Non-Linear Model): 0.9301

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2052

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): 44 Pa (0.33 mm Hg)

Log Koa (Koawin est ): 5.478

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

Mackay model : 6.82E-008

Octanol/air (Koa) model: 7.38E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.46E-006

Mackay model : 5.45E-006

Octanol/air (Koa) model: 5.9E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.6903 E-12 cm3/molecule-sec

Half-Life = 0.572 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.867 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.96E-006 (Junge-Pankow, Mackay avg)

5.9E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.15 L/kg (MCI method)

Log Koc: 1.259 (MCI method)

Koc : 88.29 L/kg (Kow method)

Log Koc: 1.946 (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 = 1.158 (BCF = 14.39 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1754 days (HL = 0.6677 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.267 (BCF = 18.49)

Log BAF Arnot-Gobas method (upper trophic) = 1.267 (BAF = 18.49)

log Kow used: 2.26 (expkow database)

Volatilization from Water:

Henry LC: 3.01E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 22.44 hours

Half-Life from Model Lake : 336.7 hours (14.03 days)

Removal In Wastewater Treatment:

Total removal: 4.15 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.44 percent

Total to Air: 1.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.95 13.7 1000

Water 36.3 360 1000

Soil 61.6 720 1000

Sediment 0.0942 3.24e+003 0

Persistence Time: 353 hr

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