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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