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CAS Num: 000623-05-2
SMILES : OCc1ccc(O)cc1
CHEM : p-Hydroxybenzyl alcohol
MOL FOR: C7 H8 O2
MOL WT : 124.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.60
Log Kow (Exper. database match) = 0.25
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 260.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000285 (Modified Grain method)
VP (Pa, 25 deg C) : 0.038 (Modified Grain method)
MP (exp database): 124.5 deg C
BP (exp database): 252 deg C
Subcooled liquid VP: 0.00279 mm Hg (25 deg C, Mod-Grain method)
: 0.372 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.289e+005
log Kow used: 0.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6700 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-011 atm-m3/mole (2.29E-006 Pa-m3/mole)
Group Method: 5.73E-012 atm-m3/mole (5.81E-007 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: 6.387E-011 atm-m3/mole (6.471E-006 Pa-m3/mole)
VP: 0.000285 mm Hg (source: MPBPVP)
WS: 7.29E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.25 (exp database)
Log Kaw used: -9.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.284
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9630
Biowin2 (Non-Linear Model) : 0.9635
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1412 (weeks )
Biowin4 (Primary Survey Model) : 3.8378 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5454
Biowin6 (MITI Non-Linear Model): 0.6879
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6605
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): 0.372 Pa (0.00279 mm Hg)
Log Koa (Koawin est ): 9.284
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-006
Octanol/air (Koa) model: 0.000472
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000291
Mackay model : 0.000645
Octanol/air (Koa) model: 0.0364
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 44.1522 E-12 cm3/molecule-sec
Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.907 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000468 (Junge-Pankow, Mackay avg)
0.0364 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.56 L/kg (MCI method)
Log Koc: 1.440 (MCI method)
Koc : 6.588 L/kg (Kow method)
Log Koc: 0.819 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0116 days (HL = 0.009737 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.024 (BCF = 0.9457)
Log BAF Arnot-Gobas method (upper trophic) = -0.024 (BAF = 0.9457)
log Kow used: 0.25 (expkow database)
Volatilization from Water:
Henry LC: 5.73E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.138E+008 hours (4.744E+006 days)
Half-Life from Model Lake : 1.242E+009 hours (5.175E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.000113 5.82 1000
Water 24.8 360 1000
Soil 75.1 720 1000
Sediment 0.0741 3.24e+003 0
Persistence Time: 690 hr