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CAS Number: 67952-38-9

SMILES : O(c(ccc(c1)CCC(O)C)c1)C

CHEM : Benzenepropanol, 4-methoxy-.alpha.-methyl-

MOL FOR: C11 H16 O2

MOL WT : 180.25

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 2.56

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

Boiling Pt (deg C): 278.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 48.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000318 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0423 (Modified Grain method)

Subcooled liquid VP: 0.00052 mm Hg (25 deg C, Mod-Grain method)

: 0.0693 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1166

log Kow used: 2.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1040.4 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 3.01E-008 atm-m3/mole (3.05E-003 Pa-m3/mole)

Group Method: 2.74E-007 atm-m3/mole (2.78E-002 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: 6.468E-008 atm-m3/mole (6.554E-003 Pa-m3/mole)

VP: 0.000318 mm Hg (source: MPBPVP)

WS: 1.17E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.56 (KowWin est)

Log Kaw used: -5.910 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.470

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0070

Biowin2 (Non-Linear Model) : 0.9878

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8278 (weeks )

Biowin4 (Primary Survey Model) : 3.7257 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5090

Biowin6 (MITI Non-Linear Model): 0.5923

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3444

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): 0.0693 Pa (0.00052 mm Hg)

Log Koa (Koawin est ): 8.470

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

Mackay model : 4.33E-005

Octanol/air (Koa) model: 7.24E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00156

Mackay model : 0.00345

Octanol/air (Koa) model: 0.00576

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.2492 E-12 cm3/molecule-sec

Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.356 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00251 (Junge-Pankow, Mackay avg)

0.00576 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 69.99 L/kg (MCI method)

Log Koc: 1.845 (MCI method)

Koc : 96.74 L/kg (Kow method)

Log Koc: 1.986 (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 v3.01):

Log BCF from regression-based method = 1.098 (BCF = 12.53 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5421 days (HL = 0.287 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.453 (BCF = 28.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.453 (BAF = 28.36)

log Kow used: 2.56 (estimated)

Volatilization from Water:

Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2870 hours (119.6 days)

Half-Life from Model Lake : 3.142E+004 hours (1309 days)

Removal In Wastewater Treatment:

Total removal: 3.29 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.17 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.608 6.71 1000

Water 28.4 360 1000

Soil 70.9 720 1000

Sediment 0.133 3.24e+003 0

Persistence Time: 454 hr

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