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CAS Num: 006766-82-1

SMILES : Oc1c(cc(cc1OC)CCC)OC

CHEM : Phenol, 2,6-dimethoxy-4-propyl-

MOL FOR: C11 H16 O3

MOL WT : 196.25

------------------------------ 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) = 2.69

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

Boiling Pt (deg C): 297.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000213 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0285 (Modified Grain method)

Subcooled liquid VP: 0.00075 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 229.6

log Kow used: 2.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 532.56 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.82E-009 atm-m3/mole (3.87E-004 Pa-m3/mole)

Group Method: 1.02E-006 atm-m3/mole (1.03E-001 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: 2.396E-007 atm-m3/mole (2.427E-002 Pa-m3/mole)

VP: 0.000213 mm Hg (source: MPBPVP)

WS: 230 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.69 (KowWin est)

Log Kaw used: -6.806 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.496

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0884

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6308 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6900 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5944

Biowin6 (MITI Non-Linear Model): 0.6451

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7475

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.1 Pa (0.00075 mm Hg)

Log Koa (Koawin est ): 9.496

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

Mackay model : 3E-005

Octanol/air (Koa) model: 0.000769

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00108

Mackay model : 0.00239

Octanol/air (Koa) model: 0.058

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 204.2641 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.628 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00174 (Junge-Pankow, Mackay avg)

0.058 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 446.4 L/kg (MCI method)

Log Koc: 2.650 (MCI method)

Koc : 491.7 L/kg (Kow method)

Log Koc: 2.692 (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 = 1.443 (BCF = 27.75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1184 days (HL = 0.07615 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.273 (BCF = 18.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.273 (BAF = 18.77)

log Kow used: 2.69 (estimated)

Volatilization from Water:

Henry LC: 1.02E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 805.5 hours (33.56 days)

Half-Life from Model Lake : 8905 hours (371.1 days)

Removal In Wastewater Treatment:

Total removal: 3.82 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.66 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0592 1.26 1000

Water 19.5 900 1000

Soil 80 1.8e+003 1000

Sediment 0.482 8.1e+003 0

Persistence Time: 1.01e+003 hr

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