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CAS Number: 2305-13-7

SMILES : Oc1c(cc(cc1)CCCO)OC

CHEM : 3-(4-HYDROXY-3-METHOXYPHENYL)-1-PROPANOL

MOL FOR: C10 H14 O3

MOL WT : 182.22

------------------------------ 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) = 1.40

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 321.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00188 (Modified Grain method)

MP (exp database): 65 deg C

Subcooled liquid VP: 3.34E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00446 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.103e+004

log Kow used: 1.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 61431 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.36E-012 atm-m3/mole (2.39E-007 Pa-m3/mole)

Group Method: 1.44E-011 atm-m3/mole (1.46E-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: 3.065E-010 atm-m3/mole (3.106E-005 Pa-m3/mole)

VP: 1.41E-005 mm Hg (source: MPBPVP)

WS: 1.1E+004 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.40 (KowWin est)

Log Kaw used: -10.016 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.416

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1219

Biowin2 (Non-Linear Model) : 0.9949

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8799 (weeks )

Biowin4 (Primary Survey Model) : 3.7626 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6588

Biowin6 (MITI Non-Linear Model): 0.7676

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7919

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): 0.00445 Pa (3.34E-005 mm Hg)

Log Koa (Koawin est ): 11.416

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000674

Octanol/air (Koa) model: 0.064

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0238

Mackay model : 0.0511

Octanol/air (Koa) model: 0.837

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.4781 E-12 cm3/molecule-sec

Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.886 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0374 (Junge-Pankow, Mackay avg)

0.837 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 59.84 L/kg (MCI method)

Log Koc: 1.777 (MCI method)

Koc : 32.42 L/kg (Kow method)

Log Koc: 1.511 (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 = 0.337 (BCF = 2.171 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6706 days (HL = 0.02135 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.299 (BCF = 1.989)

Log BAF Arnot-Gobas method (upper trophic) = 0.299 (BAF = 1.989)

log Kow used: 1.40 (estimated)

Volatilization from Water:

Henry LC: 1.44E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.488E+007 hours (2.287E+006 days)

Half-Life from Model Lake : 5.987E+008 hours (2.495E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.000274 5.77 1000

Water 21.1 360 1000

Soil 78.8 720 1000

Sediment 0.0905 3.24e+003 0

Persistence Time: 726 hr

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