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CAS Number: 635-93-8
SMILES : O=Cc(c(O)ccc1CL)c1
CHEM : Benzaldehyde, 5-chloro-2-hydroxy-
MOL FOR: C7 H5 CL1 O2
MOL WT : 156.57
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00078 (Modified Grain method)
VP (Pa, 25 deg C) : 0.104 (Modified Grain method)
MP (exp database): 100.3 deg C
Subcooled liquid VP: 0.00422 mm Hg (25 deg C, Mod-Grain method)
: 0.563 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1467
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4903.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-006 atm-m3/mole (1.32E-001 Pa-m3/mole)
Group Method: 2.94E-009 atm-m3/mole (2.98E-004 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: 1.095E-007 atm-m3/mole (1.110E-002 Pa-m3/mole)
VP: 0.00078 mm Hg (source: MPBPVP)
WS: 1.47E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -4.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.925
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8910
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7253 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6928 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7528
Biowin6 (MITI Non-Linear Model): 0.7988
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3508
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): 0.563 Pa (0.00422 mm Hg)
Log Koa (Koawin est ): 6.925
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.33E-006
Octanol/air (Koa) model: 2.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000193
Mackay model : 0.000426
Octanol/air (Koa) model: 0.000165
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.2224 E-12 cm3/molecule-sec
Half-Life = 0.529 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.347 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000309 (Junge-Pankow, Mackay avg)
0.000165 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.31 L/kg (MCI method)
Log Koc: 1.368 (MCI method)
Koc : 213 L/kg (Kow method)
Log Koc: 2.328 (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 = 1.416 (BCF = 26.09 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6006 days (HL = 0.2508 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.503 (BCF = 31.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.503 (BAF = 31.87)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 1.3E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 564.8 hours (23.53 days)
Half-Life from Model Lake : 6267 hours (261.1 days)
Removal In Wastewater Treatment:
Total removal: 3.67 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.49 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.739 12.7 1000
Water 36 900 1000
Soil 63.2 1.8e+003 1000
Sediment 0.108 8.1e+003 0
Persistence Time: 737 hr