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CAS Number: 84864-62-0
SMILES : COc1c(cccc1O)CO
CHEM : 3-(hydroxymethyl)-2-methoxyphenol
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ 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) = 0.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.48E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00864 (Modified Grain method)
Subcooled liquid VP: 0.000208 mm Hg (25 deg C, Mod-Grain method)
: 0.0277 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.03e+005
log Kow used: 0.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1634e+005 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 : 1.34E-012 atm-m3/mole (1.36E-007 Pa-m3/mole)
Group Method: 4.66E-012 atm-m3/mole (4.72E-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: 1.276E-010 atm-m3/mole (1.293E-005 Pa-m3/mole)
VP: 6.48E-005 mm Hg (source: MPBPVP)
WS: 1.03E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.42 (KowWin est)
Log Kaw used: -10.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.681
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0806
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0167 (weeks )
Biowin4 (Primary Survey Model) : 3.8716 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6435
Biowin6 (MITI Non-Linear Model): 0.7587
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8544
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): 0.0277 Pa (0.000208 mm Hg)
Log Koa (Koawin est ): 10.681
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000108
Octanol/air (Koa) model: 0.0118
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00389
Mackay model : 0.00858
Octanol/air (Koa) model: 0.485
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 76.0127 E-12 cm3/molecule-sec
Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.689 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00624 (Junge-Pankow, Mackay avg)
0.485 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.39 L/kg (MCI method)
Log Koc: 1.265 (MCI method)
Koc : 9.305 L/kg (Kow method)
Log Koc: 0.969 (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) = -2.1269 days (HL = 0.007465 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.019 (BCF = 0.9565)
Log BAF Arnot-Gobas method (upper trophic) = -0.019 (BAF = 0.9565)
log Kow used: 0.42 (estimated)
Volatilization from Water:
Henry LC: 4.66E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.56E+008 hours (6.5E+006 days)
Half-Life from Model Lake : 1.702E+009 hours (7.091E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 9.54e-005 3.38 1000
Water 27.1 360 1000
Soil 72.8 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 669 hr