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CAS Num: 092585-24-5

SMILES : OCC(C)CC(C)c1ccccc1

CHEM : Benzenebutanol, B,

MOL FOR: C12 H18 O1

MOL WT : 178.28

------------------------------ 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) = 3.38

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

Boiling Pt (deg C): 273.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00068 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0907 (Modified Grain method)

Subcooled liquid VP: 0.000718 mm Hg (25 deg C, Mod-Grain method)

: 0.0957 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 234

log Kow used: 3.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 309.03 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.96E-007 atm-m3/mole (9.08E-002 Pa-m3/mole)

Group Method: 4.77E-007 atm-m3/mole (4.83E-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: 6.817E-007 atm-m3/mole (6.907E-002 Pa-m3/mole)

VP: 0.00068 mm Hg (source: MPBPVP)

WS: 234 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.38 (KowWin est)

Log Kaw used: -4.436 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.816

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0042

Biowin2 (Non-Linear Model) : 0.9815

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9123 (weeks )

Biowin4 (Primary Survey Model) : 3.6563 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4232

Biowin6 (MITI Non-Linear Model): 0.5111

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3555

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): 0.0957 Pa (0.000718 mm Hg)

Log Koa (Koawin est ): 7.816

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

Mackay model : 3.13E-005

Octanol/air (Koa) model: 1.61E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00113

Mackay model : 0.0025

Octanol/air (Koa) model: 0.00128

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.8556 E-12 cm3/molecule-sec

Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.095 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00182 (Junge-Pankow, Mackay avg)

0.00128 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 341.1 L/kg (MCI method)

Log Koc: 2.533 (MCI method)

Koc : 241.7 L/kg (Kow method)

Log Koc: 2.383 (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 = 1.644 (BCF = 44.07 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6523 days (HL = 0.2227 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.835 (BCF = 68.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.835 (BAF = 68.35)

log Kow used: 3.38 (estimated)

Volatilization from Water:

Henry LC: 4.77E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1640 hours (68.34 days)

Half-Life from Model Lake : 1.801E+004 hours (750.2 days)

Removal In Wastewater Treatment:

Total removal: 10.60 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.41 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 1.16 16.2 1000

Water 24.3 360 1000

Soil 74.1 720 1000

Sediment 0.351 3.24e+003 0

Persistence Time: 490 hr

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