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CAS Num: 003360-41-6

SMILES : OCCCCc(cccc1)c1

CHEM : Benzenebutanol

MOL FOR: C10 H14 O1

MOL WT : 150.22

------------------------------ 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) = 2.55

Log Kow (Exper. database match) = 2.35

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 260.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00156 (Modified Grain method)

VP (Pa, 25 deg C) : 0.208 (Modified Grain method)

BP (exp database): 140 @ 14 mm Hg deg C

Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2411

log Kow used: 2.35 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1099.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.09E-007 atm-m3/mole (5.15E-002 Pa-m3/mole)

Group Method: 2.03E-007 atm-m3/mole (2.06E-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: 1.279E-007 atm-m3/mole (1.296E-002 Pa-m3/mole)

VP: 0.00156 mm Hg (source: MPBPVP)

WS: 2.41E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.35 (exp database)

Log Kaw used: -4.682 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.032

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0175

Biowin2 (Non-Linear Model) : 0.9875

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9743 (weeks )

Biowin4 (Primary Survey Model) : 3.6968 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5600

Biowin6 (MITI Non-Linear Model): 0.7227

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6661

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): 0.219 Pa (0.00164 mm Hg)

Log Koa (Koawin est ): 7.032

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

Mackay model : 1.37E-005

Octanol/air (Koa) model: 2.64E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000495

Mackay model : 0.0011

Octanol/air (Koa) model: 0.000211

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.9809 E-12 cm3/molecule-sec

Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.888 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000796 (Junge-Pankow, Mackay avg)

0.000211 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 129.9 L/kg (MCI method)

Log Koc: 2.114 (MCI method)

Koc : 65.09 L/kg (Kow method)

Log Koc: 1.814 (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 = 0.962 (BCF = 9.161 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0465 days (HL = 0.08984 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.130 (BCF = 13.49)

Log BAF Arnot-Gobas method (upper trophic) = 1.130 (BAF = 13.49)

log Kow used: 2.35 (expkow database)

Volatilization from Water:

Henry LC: 2.03E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3536 hours (147.3 days)

Half-Life from Model Lake : 3.868E+004 hours (1612 days)

Removal In Wastewater Treatment:

Total removal: 2.75 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.63 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 1.12 19.8 1000

Water 24.6 360 1000

Soil 74.2 720 1000

Sediment 0.171 3.24e+003 0

Persistence Time: 516 hr

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