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CAS Number: 579-43-1
SMILES : c1ccccc1C(O)C(O)c2ccccc2
CHEM : meso-Hydrobenzoin
MOL FOR: C14 H14 O2
MOL WT : 214.27
------------------------------ 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) = 2.07
Log Kow (Exper. database match) = 1.91
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 1.91
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 107.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 1.89E-005 (Modified Grain method)
MP (exp database): 122.5 deg C
BP (exp database): > 300 deg C
Subcooled liquid VP: 1.32E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000177 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 862.9
log Kow used: 1.91 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2500 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 2500 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1936.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.52E-010 atm-m3/mole (8.63E-005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.640E-011 atm-m3/mole (4.701E-006 Pa-m3/mole)
VP: 1.42E-007 mm Hg (source: MPBPVP)
WS: 863 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.91 (exp database)
Log Kaw used: -7.458 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.368
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2192
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0896 (weeks )
Biowin4 (Primary Survey Model) : 3.8073 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4596
Biowin6 (MITI Non-Linear Model): 0.5186
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6498
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): 0.000176 Pa (1.32E-006 mm Hg)
Log Koa (Koawin est ): 9.368
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.017
Octanol/air (Koa) model: 0.000573
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.381
Mackay model : 0.577
Octanol/air (Koa) model: 0.0438
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.2353 E-12 cm3/molecule-sec
Half-Life = 0.408 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.892 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.479 (Junge-Pankow, Mackay avg)
0.0438 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 105.6 L/kg (MCI method)
Log Koc: 2.024 (MCI method)
Koc : 14.41 L/kg (Kow method)
Log Koc: 1.159 (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 = 0.672 (BCF = 4.695 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9465 days (HL = 0.01131 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.420 (BCF = 2.63)
Log BAF Arnot-Gobas method (upper trophic) = 0.420 (BAF = 2.63)
log Kow used: 1.91 (expkow database)
Volatilization from Water:
Henry LC: 8.52E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.006E+006 hours (4.191E+004 days)
Half-Life from Model Lake : 1.097E+007 hours (4.572E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 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 0.0293 9.78 1000
Water 19.5 360 1000
Soil 80.4 720 1000
Sediment 0.118 3.24e+003 0
Persistence Time: 731 hr