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CAS Num: 002380-78-1
SMILES : OCCc1cc(OC)c(O)cc1
CHEM : 3-Methoxy-4-hydroxyphenylethanol
MOL FOR: C9 H12 O3
MOL WT : 168.19
------------------------------ 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) = 0.91
Log Kow (Exper. database match) = 0.47
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 307.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.95E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00793 (Modified Grain method)
MP (exp database): 40-42 deg C
Subcooled liquid VP: 8.13E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0108 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.053e+004
log Kow used: 0.47 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.9526e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-012 atm-m3/mole (1.80E-007 Pa-m3/mole)
Group Method: 1.02E-011 atm-m3/mole (1.03E-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: 1.635E-010 atm-m3/mole (1.657E-005 Pa-m3/mole)
VP: 5.95E-005 mm Hg (source: MPBPVP)
WS: 8.05E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.47 (exp database)
Log Kaw used: -10.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1286
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9109 (weeks )
Biowin4 (Primary Survey Model) : 3.7828 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6511
Biowin6 (MITI Non-Linear Model): 0.7632
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7659
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): 0.0108 Pa (8.13E-005 mm Hg)
Log Koa (Koawin est ): 10.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000277
Octanol/air (Koa) model: 0.00995
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0099
Mackay model : 0.0217
Octanol/air (Koa) model: 0.443
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.0651 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.980 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0158 (Junge-Pankow, Mackay avg)
0.443 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.84 L/kg (MCI method)
Log Koc: 1.516 (MCI method)
Koc : 9.917 L/kg (Kow method)
Log Koc: 0.996 (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) = -1.9454 days (HL = 0.01134 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.005 (BCF = 0.9896)
Log BAF Arnot-Gobas method (upper trophic) = -0.005 (BAF = 0.9896)
log Kow used: 0.47 (expkow database)
Volatilization from Water:
Henry LC: 1.02E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.444E+007 hours (3.102E+006 days)
Half-Life from Model Lake : 8.121E+008 hours (3.384E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0002 5.96 1000
Water 23.9 360 1000
Soil 76 720 1000
Sediment 0.0764 3.24e+003 0
Persistence Time: 699 hr