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CAS Num: 000699-02-5

SMILES : OCCc(ccc(c1)C)c1

CHEM : Benzeneethanol, 4-methyl-

MOL FOR: C9 H12 O1

MOL WT : 136.20

------------------------------ 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) = 2.11

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

Boiling Pt (deg C): 243.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00463 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.618 (Mean VP of Antoine & Grain methods)

BP (exp database): 244.5 deg C

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

Water Solubility at 25 deg C (mg/L): 4399

log Kow used: 2.11 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3526.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.19E-007 atm-m3/mole (3.23E-002 Pa-m3/mole)

Group Method: 1.09E-007 atm-m3/mole (1.11E-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: 1.886E-007 atm-m3/mole (1.911E-002 Pa-m3/mole)

VP: 0.00463 mm Hg (source: MPBPVP)

WS: 4.4E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.11 (KowWin est)

Log Kaw used: -4.885 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.995

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9508

Biowin2 (Non-Linear Model) : 0.9660

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9085 (weeks )

Biowin4 (Primary Survey Model) : 3.6436 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5362

Biowin6 (MITI Non-Linear Model): 0.6661

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1196

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): 0.593 Pa (0.00445 mm Hg)

Log Koa (Koawin est ): 6.995

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

Mackay model : 5.06E-006

Octanol/air (Koa) model: 2.43E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000183

Mackay model : 0.000404

Octanol/air (Koa) model: 0.000194

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.6472 E-12 cm3/molecule-sec

Half-Life = 0.918 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.020 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000293 (Junge-Pankow, Mackay avg)

0.000194 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 62.74 L/kg (MCI method)

Log Koc: 1.798 (MCI method)

Koc : 47.95 L/kg (Kow method)

Log Koc: 1.681 (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 = 0.806 (BCF = 6.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7038 days (HL = 0.1978 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.067 (BCF = 11.66)

Log BAF Arnot-Gobas method (upper trophic) = 1.067 (BAF = 11.66)

log Kow used: 2.11 (estimated)

Volatilization from Water:

Henry LC: 1.09E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6270 hours (261.2 days)

Half-Life from Model Lake : 6.85E+004 hours (2854 days)

Removal In Wastewater Treatment:

Total removal: 2.37 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.26 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.959 22 1000

Water 25.4 360 1000

Soil 73.5 720 1000

Sediment 0.112 3.24e+003 0

Persistence Time: 541 hr

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