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CAS Number: 104-88-1

SMILES : O=Cc(ccc(c1)CL)c1

CHEM : Benzaldehyde, 4-chloro-

MOL FOR: C7 H5 CL1 O1

MOL WT : 140.57

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.35

Log Kow (Exper. database match) = 2.10

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

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

Boiling Pt (deg C): 213.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.105 (Modified Grain method)

VP (Pa, 25 deg C) : 14 (Modified Grain method)

MP (exp database): 47.5 deg C

BP (exp database): 213.5 deg C

Subcooled liquid VP: 0.169 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1340

log Kow used: 2.10 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1380.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 9.95E-006 atm-m3/mole (1.01E+000 Pa-m3/mole)

Group Method: 2.39E-005 atm-m3/mole (2.42E+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: 1.449E-005 atm-m3/mole (1.469E+000 Pa-m3/mole)

VP: 0.105 mm Hg (source: MPBPVP)

WS: 1.34E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.10 (exp database)

Log Kaw used: -3.391 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.491

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7828

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7042 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6762 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7444

Biowin6 (MITI Non-Linear Model): 0.8135

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1747

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): 22.5 Pa (0.169 mm Hg)

Log Koa (Koawin est ): 5.491

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

Mackay model : 1.33E-007

Octanol/air (Koa) model: 7.6E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.81E-006

Mackay model : 1.07E-005

Octanol/air (Koa) model: 6.08E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.3297 E-12 cm3/molecule-sec

Half-Life = 0.617 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.406 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.73E-006 (Junge-Pankow, Mackay avg)

6.08E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 17.79 L/kg (MCI method)

Log Koc: 1.250 (MCI method)

Koc : 72.01 L/kg (Kow method)

Log Koc: 1.857 (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 v3.01):

Log BCF from regression-based method = 1.053 (BCF = 11.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0100 days (HL = 1.023 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.135 (BCF = 13.65)

Log BAF Arnot-Gobas method (upper trophic) = 1.135 (BAF = 13.65)

log Kow used: 2.10 (expkow database)

Volatilization from Water:

Henry LC: 2.39E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 30.25 hours (1.261 days)

Half-Life from Model Lake : 429.5 hours (17.89 days)

Removal In Wastewater Treatment:

Total removal: 3.62 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.23 percent

Total to Air: 1.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.33 14.8 1000

Water 38.6 900 1000

Soil 60 1.8e+003 1000

Sediment 0.106 8.1e+003 0

Persistence Time: 599 hr

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