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CAS Num: 000501-94-0
SMILES : OCCc(ccc(O)c1)c1
CHEM : Benzeneethanol, 4-hydroxy-
MOL FOR: C8 H10 O2
MOL WT : 138.17
------------------------------ 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) = 1.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 277.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000137 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0183 (Modified Grain method)
MP (exp database): 90 deg C
Subcooled liquid VP: 0.000581 mm Hg (25 deg C, Mod-Grain method)
: 0.0775 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.238e+005
log Kow used: 1.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4088e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-011 atm-m3/mole (3.04E-006 Pa-m3/mole)
Group Method: 1.25E-011 atm-m3/mole (1.27E-006 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: 2.012E-010 atm-m3/mole (2.039E-005 Pa-m3/mole)
VP: 0.000137 mm Hg (source: MPBPVP)
WS: 1.24E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.09 (KowWin est)
Log Kaw used: -8.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0110
Biowin2 (Non-Linear Model) : 0.9747
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0353 (weeks )
Biowin4 (Primary Survey Model) : 3.7490 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5530
Biowin6 (MITI Non-Linear Model): 0.6932
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5721
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): 0.0775 Pa (0.000581 mm Hg)
Log Koa (Koawin est ): 10.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.87E-005
Octanol/air (Koa) model: 0.00246
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0014
Mackay model : 0.00309
Octanol/air (Koa) model: 0.164
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.0529 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00224 (Junge-Pankow, Mackay avg)
0.164 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 50.22 L/kg (MCI method)
Log Koc: 1.701 (MCI method)
Koc : 19.21 L/kg (Kow method)
Log Koc: 1.283 (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 = 0.128 (BCF = 1.343 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5883 days (HL = 0.02581 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.181 (BCF = 1.518)
Log BAF Arnot-Gobas method (upper trophic) = 0.181 (BAF = 1.518)
log Kow used: 1.09 (estimated)
Volatilization from Water:
Henry LC: 1.25E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.506E+007 hours (2.294E+006 days)
Half-Life from Model Lake : 6.006E+008 hours (2.503E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.000238 5.58 1000
Water 21.9 360 1000
Soil 78 720 1000
Sediment 0.0853 3.24e+003 0
Persistence Time: 719 hr