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CAS Number: 68526-85-2

SMILES : OC(CCCCCCCO)C

CHEM : Alcohols, C9-11-iso-, C10-rich

MOL FOR: C9 H20 O2

MOL WT : 160.26

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.16

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

Boiling Pt (deg C): 269.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 34.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000439 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0586 (Modified Grain method)

Subcooled liquid VP: 0.000533 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 967.3

log Kow used: 2.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 11158 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.50E-007 atm-m3/mole (9.63E-002 Pa-m3/mole)

Group Method: 1.04E-009 atm-m3/mole (1.06E-004 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: 9.570E-008 atm-m3/mole (9.697E-003 Pa-m3/mole)

VP: 0.000439 mm Hg (source: MPBPVP)

WS: 967 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.16 (KowWin est)

Log Kaw used: -4.411 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.571

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9887

Biowin2 (Non-Linear Model) : 0.9511

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1650 (weeks )

Biowin4 (Primary Survey Model) : 3.8754 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8533

Biowin6 (MITI Non-Linear Model): 0.9445

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0381

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): 0.0711 Pa (0.000533 mm Hg)

Log Koa (Koawin est ): 6.571

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

Mackay model : 4.22E-005

Octanol/air (Koa) model: 9.14E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00152

Mackay model : 0.00337

Octanol/air (Koa) model: 7.31E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.2981 E-12 cm3/molecule-sec

Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.026 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00244 (Junge-Pankow, Mackay avg)

7.31E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 19.81 L/kg (Kow method)

Log Koc: 1.297 (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 v3.01):

Log BCF from regression-based method = 1.095 (BCF = 12.45 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1827 days (HL = 0.06566 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.952 (BCF = 8.96)

Log BAF Arnot-Gobas method (upper trophic) = 0.952 (BAF = 8.96)

log Kow used: 2.16 (estimated)

Volatilization from Water:

Henry LC: 9.5E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 781.5 hours (32.56 days)

Half-Life from Model Lake : 8631 hours (359.6 days)

Removal In Wastewater Treatment:

Total removal: 2.47 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.32 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.31 12.1 1000

Water 39.3 360 1000

Soil 59.3 720 1000

Sediment 0.0884 3.24e+003 0

Persistence Time: 384 hr

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