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CAS Num: 001331-81-3
SMILES : OCc1ccc(cc1)OC
CHEM : Benzenemethanol, ar-methoxy-
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) = 1.16
Log Kow (Exper. database match) = 1.10
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 243.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0018 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.24 (Mean VP of Antoine & Grain methods)
MP (exp database): 25 deg C
BP (exp database): 259.1 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.171e+004
log Kow used: 1.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2000 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19432 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-008 atm-m3/mole (1.30E-003 Pa-m3/mole)
Group Method: 3.79E-008 atm-m3/mole (3.84E-003 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: 1.032E-008 atm-m3/mole (1.046E-003 Pa-m3/mole)
VP: 0.0018 mm Hg (source: MPBPVP)
WS: 3.17E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (exp database)
Log Kaw used: -6.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.378
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9724
Biowin2 (Non-Linear Model) : 0.9880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9957 (weeks )
Biowin4 (Primary Survey Model) : 3.8550 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6350
Biowin6 (MITI Non-Linear Model): 0.7754
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6782
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): 0.24 Pa (0.0018 mm Hg)
Log Koa (Koawin est ): 7.378
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-005
Octanol/air (Koa) model: 5.86E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000451
Mackay model : 0.000999
Octanol/air (Koa) model: 0.000469
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.4373 E-12 cm3/molecule-sec
Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.217 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000725 (Junge-Pankow, Mackay avg)
0.000469 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 13.75 L/kg (MCI method)
Log Koc: 1.138 (MCI method)
Koc : 15.07 L/kg (Kow method)
Log Koc: 1.178 (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 = 0.137 (BCF = 1.371 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1379 days (HL = 0.0728 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.270 (BCF = 1.864)
Log BAF Arnot-Gobas method (upper trophic) = 0.270 (BAF = 1.864)
log Kow used: 1.10 (expkow database)
Volatilization from Water:
Henry LC: 3.79E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.816E+004 hours (756.7 days)
Half-Life from Model Lake : 1.982E+005 hours (8259 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 0.432 8.43 1000
Water 32.9 360 1000
Soil 66.6 720 1000
Sediment 0.0792 3.24e+003 0
Persistence Time: 500 hr