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CAS Number: 104-51-8

SMILES : c(cccc1)(c1)CCCC

CHEM : Benzene, butyl-

MOL FOR: C10 H14

MOL WT : 134.22

------------------------------ 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) = 4.01

Log Kow (Exper. database match) = 4.38

Exper. Ref: DEBRUIJN,J ET AL. (1989)

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

Boiling Pt (deg C): 190.76 (Adapted Stein & Brown method)

Melting Pt (deg C): -23.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.822 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 110 (Mean VP of Antoine & Grain methods)

MP (exp database): -87.9 deg C

BP (exp database): 183.3 deg C

VP (exp database): 1.06E+00 mm Hg (1.41E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 16.08

log Kow used: 4.38 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 11.8 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16.805 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.39E-002 atm-m3/mole (1.41E+003 Pa-m3/mole)

Group Method: 1.77E-002 atm-m3/mole (1.80E+003 Pa-m3/mole)

Exper Database: 1.59E-02 atm-m3/mole (1.61E+003 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: 9.028E-003 atm-m3/mole (9.148E+002 Pa-m3/mole)

VP: 0.822 mm Hg (source: MPBPVP)

WS: 16.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.38 (exp database)

Log Kaw used: -0.187 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.567

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9748

Biowin2 (Non-Linear Model) : 0.9951

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1481 (weeks )

Biowin4 (Primary Survey Model) : 3.8595 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3975

Biowin6 (MITI Non-Linear Model): 0.5013

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1100

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.8291

BioHC Half-Life (days) : 6.7462

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 141 Pa (1.06 mm Hg)

Log Koa (Koawin est ): 4.567

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

Mackay model : 2.12E-008

Octanol/air (Koa) model: 9.06E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.67E-007

Mackay model : 1.7E-006

Octanol/air (Koa) model: 7.25E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.7230 E-12 cm3/molecule-sec

Half-Life = 1.226 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.714 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.23E-006 (Junge-Pankow, Mackay avg)

7.25E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1482 L/kg (MCI method)

Log Koc: 3.171 (MCI method)

Koc : 6324 L/kg (Kow method)

Log Koc: 3.801 (Kow method)

Experimental Log Koc: 3.39 (database)

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 = 2.557 (BCF = 360.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0650 days (HL = 0.861 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.501 (BCF = 317.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.502 (BAF = 317.5)

log Kow used: 4.38 (expkow database)

Volatilization from Water:

Henry LC: 0.0159 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.225 hours

Half-Life from Model Lake : 110.5 hours (4.604 days)

Removal In Wastewater Treatment:

Total removal: 89.96 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 33.19 percent

Total to Air: 56.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 10.1 29.4 1000

Water 30 360 1000

Soil 58.3 720 1000

Sediment 1.5 3.24e+003 0

Persistence Time: 206 hr

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