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CAS Num: 000093-54-9

SMILES : CCC(O)c1ccccc1

CHEM : Benzenemethanol, -ethyl-

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) = 1.98

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

Boiling Pt (deg C): 226.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0231 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.08 (Mean VP of Antoine & Grain methods)

BP (exp database): 219 deg C

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

Water Solubility at 25 deg C (mg/L): 5677

log Kow used: 1.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5752.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols

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

Bond Method : 3.83E-007 atm-m3/mole (3.88E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.292E-007 atm-m3/mole (7.389E-002 Pa-m3/mole)

VP: 0.0231 mm Hg (source: MPBPVP)

WS: 5.68E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.98 (KowWin est)

Log Kaw used: -4.805 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.785

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9695

Biowin2 (Non-Linear Model) : 0.9819

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0802 (weeks )

Biowin4 (Primary Survey Model) : 3.7856 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5493

Biowin6 (MITI Non-Linear Model): 0.7130

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6894

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): 2.81 Pa (0.0211 mm Hg)

Log Koa (Koawin est ): 6.785

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

Mackay model : 1.07E-006

Octanol/air (Koa) model: 1.5E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.85E-005

Mackay model : 8.53E-005

Octanol/air (Koa) model: 0.00012

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.4337 E-12 cm3/molecule-sec

Half-Life = 0.741 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.892 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.19E-005 (Junge-Pankow, Mackay avg)

0.00012 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 64.02 L/kg (MCI method)

Log Koc: 1.806 (MCI method)

Koc : 40.63 L/kg (Kow method)

Log Koc: 1.609 (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 = 0.721 (BCF = 5.255 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2307 days (HL = 0.05879 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.814 (BCF = 6.513)

Log BAF Arnot-Gobas method (upper trophic) = 0.814 (BAF = 6.513)

log Kow used: 1.98 (estimated)

Volatilization from Water:

Henry LC: 3.83E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1785 hours (74.38 days)

Half-Life from Model Lake : 1.957E+004 hours (815.5 days)

Removal In Wastewater Treatment:

Total removal: 2.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.13 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 1.29 17.8 1000

Water 28.1 360 1000

Soil 70.5 720 1000

Sediment 0.125 3.24e+003 0

Persistence Time: 469 hr

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