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CAS Number: 35205-76-6

SMILES : O=C(C=C(CCCCCC)C)O

CHEM : 2-Nonenoic acid, 3-methyl-

MOL FOR: C10 H18 O2

MOL WT : 170.25

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.86

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

Boiling Pt (deg C): 279.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 60.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00274 (Modified Grain method)

VP (Pa, 25 deg C) : 0.365 (Modified Grain method)

Subcooled liquid VP: 0.00581 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 77.44

log Kow used: 3.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 77.288 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.92E-006 atm-m3/mole (2.96E-001 Pa-m3/mole)

Group Method: 1.14E-006 atm-m3/mole (1.16E-001 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: 7.926E-006 atm-m3/mole (8.031E-001 Pa-m3/mole)

VP: 0.00274 mm Hg (source: MPBPVP)

WS: 77.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.86 (KowWin est)

Log Kaw used: -3.923 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.783

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8476

Biowin2 (Non-Linear Model) : 0.9560

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4859 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2567 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6409

Biowin6 (MITI Non-Linear Model): 0.7231

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6024

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): 0.775 Pa (0.00581 mm Hg)

Log Koa (Koawin est ): 7.783

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

Mackay model : 3.87E-006

Octanol/air (Koa) model: 1.49E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00014

Mackay model : 0.00031

Octanol/air (Koa) model: 0.00119

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.7751 E-12 cm3/molecule-sec

Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.398 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

0.000225 (Junge-Pankow, Mackay avg)

0.00119 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 84.63 L/kg (MCI method)

Log Koc: 1.928 (MCI method)

Koc : 195.3 L/kg (Kow method)

Log Koc: 2.291 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3361 days (HL = 2.168 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.616 (BCF = 412.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.617 (BAF = 413.6)

log Kow used: 3.86 (estimated)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 671.5 hours (27.98 days)

Half-Life from Model Lake : 7434 hours (309.8 days)

Removal In Wastewater Treatment:

Total removal: 24.15 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.83 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 0.416 2.4 1000

Water 30.2 208 1000

Soil 69.3 416 1000

Sediment 0.138 1.87e+003 0

Persistence Time: 270 hr

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