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CAS Num: 000150-19-6

SMILES : O(c(cccc1O)c1)C

CHEM : Phenol, 3-methoxy-


MOL WT : 124.14

------------------------------ 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) = 1.59

Log Kow (Exper. database match) = 1.34

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 211.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0161 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.15 (Mean VP of Antoine & Grain methods)

MP (exp database): <-17 deg C

BP (exp database): 244 deg C

VP (exp database): 1.96E-02 mm Hg (2.61E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2.641e+004

log Kow used: 1.34 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 497 mg/L (37 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28462 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.32E-008 atm-m3/mole (3.36E-003 Pa-m3/mole)

Group Method: 5.35E-007 atm-m3/mole (5.42E-002 Pa-m3/mole)

Exper Database: 5.80E-08 atm-m3/mole (5.88E-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: 9.958E-008 atm-m3/mole (1.009E-002 Pa-m3/mole)

VP: 0.0161 mm Hg (source: MPBPVP)

WS: 2.64E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.34 (exp database)

Log Kaw used: -5.625 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.965

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9362

Biowin2 (Non-Linear Model) : 0.9879

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9231 (weeks )

Biowin4 (Primary Survey Model) : 3.7854 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6356

Biowin6 (MITI Non-Linear Model): 0.7778

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6335

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): 2.61 Pa (0.0196 mm Hg)

Log Koa (Koawin est ): 6.965

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

Mackay model : 1.15E-006

Octanol/air (Koa) model: 2.26E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.15E-005

Mackay model : 9.18E-005

Octanol/air (Koa) model: 0.000181

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.639 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.66E-005 (Junge-Pankow, Mackay avg)

0.000181 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 120 L/kg (MCI method)

Log Koc: 2.079 (MCI method)

Koc : 77.46 L/kg (Kow method)

Log Koc: 1.889 (Kow method)

Experimental Log Koc: 1.5 (database)

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 = 0.551 (BCF = 3.557 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1028 days (HL = 0.07892 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.412 (BCF = 2.581)

Log BAF Arnot-Gobas method (upper trophic) = 0.412 (BAF = 2.581)

log Kow used: 1.34 (expkow database)

Volatilization from Water:

Henry LC: 5.8E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.125E+004 hours (468.7 days)

Half-Life from Model Lake : 1.228E+005 hours (5117 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 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 0.121 1.28 1000

Water 26.7 360 1000

Soil 73 720 1000

Sediment 0.176 3.24e+003 0

Persistence Time: 464 hr

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