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CAS Num: 068555-53-3

SMILES : O(C(OC)CCCCC=CCC)C

CHEM : 3-Nonene, 9,9-dimethoxy-, (Z)-

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ 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) = 3.45

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

Boiling Pt (deg C): 220.81 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.19 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 25.3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 58.56

log Kow used: 3.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 260.86 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.29E-004 atm-m3/mole (4.35E+001 Pa-m3/mole)

Group Method: 1.62E-004 atm-m3/mole (1.64E+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: 7.953E-004 atm-m3/mole (8.059E+001 Pa-m3/mole)

VP: 0.19 mm Hg (source: MPBPVP)

WS: 58.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.45 (KowWin est)

Log Kaw used: -1.756 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.206

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0726

Biowin2 (Non-Linear Model) : 0.0095

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0685 (weeks )

Biowin4 (Primary Survey Model) : 3.8285 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3709

Biowin6 (MITI Non-Linear Model): 0.2883

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4178

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): 23.6 Pa (0.177 mm Hg)

Log Koa (Koawin est ): 5.206

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

Mackay model : 1.27E-007

Octanol/air (Koa) model: 3.94E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.59E-006

Mackay model : 1.02E-005

Octanol/air (Koa) model: 3.16E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.2819 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 80.8819 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.587 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.38E-006 (Junge-Pankow, Mackay avg)

3.16E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 146.2 L/kg (MCI method)

Log Koc: 2.165 (MCI method)

Koc : 449 L/kg (Kow method)

Log Koc: 2.652 (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 = 1.940 (BCF = 87.15 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1055 days (HL = 0.7843 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.191 (BCF = 155.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.191 (BAF = 155.4)

log Kow used: 3.45 (estimated)

Volatilization from Water:

Henry LC: 0.000429 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.256 hours

Half-Life from Model Lake : 150 hours (6.249 days)

Removal In Wastewater Treatment:

Total removal: 25.43 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 10.88 percent

Total to Air: 14.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.348 1.32 1000

Water 25.6 360 1000

Soil 73.9 720 1000

Sediment 0.194 3.24e+003 0

Persistence Time: 301 hr

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