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CAS Num: 000100-52-7

SMILES : O=Cc(cccc1)c1

CHEM : Benzaldehyde


MOL WT : 106.13

------------------------------ 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) = 1.71

Log Kow (Exper. database match) = 1.48

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 181.22 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.01 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 135 (Mean VP of Antoine & Grain methods)

MP (exp database): -26 deg C

BP (exp database): 179.0 deg C

VP (exp database): 1.27E+00 mm Hg (1.69E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 6100

log Kow used: 1.48 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6950 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5128.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.34E-005 atm-m3/mole (1.36E+000 Pa-m3/mole)

Group Method: 2.81E-005 atm-m3/mole (2.85E+000 Pa-m3/mole)

Exper Database: 2.67E-05 atm-m3/mole (2.71E+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: 2.312E-005 atm-m3/mole (2.343E+000 Pa-m3/mole)

VP: 1.01 mm Hg (source: MPBPVP)

WS: 6.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.48 (exp database)

Log Kaw used: -2.962 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.442

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1097

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0090 (weeks )

Biowin4 (Primary Survey Model) : 3.8962 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8489

Biowin6 (MITI Non-Linear Model): 0.9430

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6997

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): 169 Pa (1.27 mm Hg)

Log Koa (Koawin est ): 4.442

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

Mackay model : 1.77E-008

Octanol/air (Koa) model: 6.79E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.4E-007

Mackay model : 1.42E-006

Octanol/air (Koa) model: 5.43E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.8670 E-12 cm3/molecule-sec

Half-Life = 0.599 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.184 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.03E-006 (Junge-Pankow, Mackay avg)

5.43E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 11.09 L/kg (MCI method)

Log Koc: 1.045 (MCI method)

Koc : 32.69 L/kg (Kow method)

Log Koc: 1.514 (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 = 0.644 (BCF = 4.401 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8069 days (HL = 0.156 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.552 (BCF = 3.566)

Log BAF Arnot-Gobas method (upper trophic) = 0.552 (BAF = 3.566)

log Kow used: 1.48 (expkow database)

Volatilization from Water:

Henry LC: 2.67E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 23.64 hours

Half-Life from Model Lake : 344.3 hours (14.35 days)

Removal In Wastewater Treatment:

Total removal: 3.39 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 percent

Total to Air: 1.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.72 19.9 1000

Water 39.2 360 1000

Soil 58 720 1000

Sediment 0.09 3.24e+003 0

Persistence Time: 342 hr

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