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CAS Number: 100-83-4
SMILES : O=Cc(cccc1O)c1
CHEM : Benzaldehyde, 3-hydroxy-
MOL FOR: C7 H6 O2
MOL WT : 122.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.23
Log Kow (Exper. database match) = 1.29
Exper. Ref: JIN,LJ ET AL. (1998)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00297 (Modified Grain method)
VP (Pa, 25 deg C) : 0.397 (Modified Grain method)
MP (exp database): 108 deg C
BP (exp database): 240 deg C
Subcooled liquid VP: 0.0194 mm Hg (25 deg C, Mod-Grain method)
: 2.59 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.965e+004
log Kow used: 1.29 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7190 mg/L (25 deg C)
Exper. Ref: JIN,LJ ET AL. (1998)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18815 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-009 atm-m3/mole (1.42E-004 Pa-m3/mole)
Group Method: 3.46E-009 atm-m3/mole (3.50E-004 Pa-m3/mole)
Exper Database: 2.50E-09 atm-m3/mole (2.53E-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: 1.610E-008 atm-m3/mole (1.631E-003 Pa-m3/mole)
VP: 0.00297 mm Hg (source: MPBPVP)
WS: 2.97E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.29 (exp database)
Log Kaw used: -6.991 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0898
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0080 (weeks )
Biowin4 (Primary Survey Model) : 3.9079 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8573
Biowin6 (MITI Non-Linear Model): 0.9378
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6577
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): 2.59 Pa (0.0194 mm Hg)
Log Koa (Koawin est ): 8.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E-006
Octanol/air (Koa) model: 4.69E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.19E-005
Mackay model : 9.28E-005
Octanol/air (Koa) model: 0.00374
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.9224 E-12 cm3/molecule-sec
Half-Life = 0.315 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.784 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.73E-005 (Junge-Pankow, Mackay avg)
0.00374 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.24 L/kg (MCI method)
Log Koc: 1.154 (MCI method)
Koc : 37.69 L/kg (Kow method)
Log Koc: 1.576 (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 = 0.518 (BCF = 3.297 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0422 days (HL = 0.09073 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.391 (BCF = 2.462)
Log BAF Arnot-Gobas method (upper trophic) = 0.391 (BAF = 2.462)
log Kow used: 1.29 (expkow database)
Volatilization from Water:
Henry LC: 2.5E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.588E+005 hours (1.078E+004 days)
Half-Life from Model Lake : 2.823E+006 hours (1.176E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0489 7.57 1000
Water 29.1 360 1000
Soil 70.8 720 1000
Sediment 0.0707 3.24e+003 0
Persistence Time: 632 hr