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CAS Num: 000498-00-0

SMILES : COc1cc(CO)ccc1O

CHEM : 4-HYDROXY-3-METHOXY-BENZYLALKOHOL

MOL FOR: C8 H10 O3

MOL WT : 154.17

------------------------------ 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) = 0.42

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 2.69E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00358 (Modified Grain method)

MP (exp database): 115 deg C

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 (Exper. database match) = 2000 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

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: 5.298E-011 atm-m3/mole (5.368E-006 Pa-m3/mole)

VP: 2.69E-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 = 41.1644 E-12 cm3/molecule-sec

Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.118 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 : 18.02 L/kg (MCI method)

Log Koc: 1.256 (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 9.61e-005 6.24 1000

Water 27.2 360 1000

Soil 72.7 720 1000

Sediment 0.0705 3.24e+003 0

Persistence Time: 668 hr

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