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CAS Number: 69617-84-1

SMILES : OC(CCc(ccc(O)c1)c1)C

CHEM : Benzenepropanol, 4-hydroxy-a-methyl-

MOL FOR: C10 H14 O2

MOL WT : 166.22

------------------------------ 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) = 2.00

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

Boiling Pt (deg C): 293.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.55E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00873 (Modified Grain method)

Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)

: 0.0268 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.559e+004

log Kow used: 2.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57955 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 5.29E-011 atm-m3/mole (5.36E-006 Pa-m3/mole)

Group Method: 4.15E-011 atm-m3/mole (4.21E-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: 9.189E-010 atm-m3/mole (9.311E-005 Pa-m3/mole)

VP: 6.55E-005 mm Hg (source: MPBPVP)

WS: 1.56E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.00 (KowWin est)

Log Kaw used: -8.665 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.665

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9976

Biowin2 (Non-Linear Model) : 0.9627

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9733 (weeks )

Biowin4 (Primary Survey Model) : 3.7085 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4193

Biowin6 (MITI Non-Linear Model): 0.4812

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3266

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): 0.0268 Pa (0.000201 mm Hg)

Log Koa (Koawin est ): 10.665

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

Mackay model : 0.000112

Octanol/air (Koa) model: 0.0114

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00403

Mackay model : 0.00888

Octanol/air (Koa) model: 0.476

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.9640 E-12 cm3/molecule-sec

Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.470 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00645 (Junge-Pankow, Mackay avg)

0.476 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 140.3 L/kg (MCI method)

Log Koc: 2.147 (MCI method)

Koc : 61.2 L/kg (Kow method)

Log Koc: 1.787 (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 = 0.728 (BCF = 5.343 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3270 days (HL = 0.04709 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.781 (BCF = 6.038)

Log BAF Arnot-Gobas method (upper trophic) = 0.781 (BAF = 6.038)

log Kow used: 2.00 (estimated)

Volatilization from Water:

Henry LC: 4.15E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.819E+007 hours (7.579E+005 days)

Half-Life from Model Lake : 1.984E+008 hours (8.268E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.15 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 0.000752 4.94 1000

Water 18.5 360 1000

Soil 81.4 720 1000

Sediment 0.136 3.24e+003 0

Persistence Time: 754 hr

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