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CAS Num: 000502-47-6

SMILES : O=C(O)CC(CCC=C(C)C)C

CHEM : 6-Octenoic acid, 3,7-dimethyl-

MOL FOR: C10 H18 O2

MOL WT : 170.25

------------------------------ 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) = 3.78

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

Boiling Pt (deg C): 269.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 49.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.041 (Modified Grain method)

VP (Pa, 25 deg C) : 5.46 (Modified Grain method)

MP (exp database): 257 deg C

BP (exp database): 121-122 deg C

Subcooled liquid VP: 14 mm Hg (25 deg C, Mod-Grain method)

: 1.86E+003 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 89.48

log Kow used: 3.78 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 673.75 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 : 5.49E-006 atm-m3/mole (5.56E-001 Pa-m3/mole)

Group Method: 1.28E-006 atm-m3/mole (1.30E-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: 1.026E-004 atm-m3/mole (1.040E+001 Pa-m3/mole)

VP: 0.041 mm Hg (source: MPBPVP)

WS: 89.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.78 (KowWin est)

Log Kaw used: -3.649 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.429

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7392

Biowin2 (Non-Linear Model) : 0.7746

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1875 (weeks )

Biowin4 (Primary Survey Model) : 3.9877 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4918

Biowin6 (MITI Non-Linear Model): 0.5052

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6227

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): 1.87E+003 Pa (14 mm Hg)

Log Koa (Koawin est ): 7.429

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

Mackay model : 1.61E-009

Octanol/air (Koa) model: 6.59E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.8E-008

Mackay model : 1.29E-007

Octanol/air (Koa) model: 0.000527

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.2178 E-12 cm3/molecule-sec

Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.362 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.33E-008 (Junge-Pankow, Mackay avg)

0.000527 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 71.18 L/kg (MCI method)

Log Koc: 1.852 (MCI method)

Koc : 176.4 L/kg (Kow method)

Log Koc: 2.247 (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) = 0.2849 days (HL = 1.927 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.553 (BCF = 357.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.553 (BAF = 357.6)

log Kow used: 3.78 (estimated)

Volatilization from Water:

Henry LC: 1.28E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 598.2 hours (24.92 days)

Half-Life from Model Lake : 6635 hours (276.4 days)

Removal In Wastewater Treatment:

Total removal: 21.17 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 20.86 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0595 0.518 1000

Water 29.6 360 1000

Soil 70.2 720 1000

Sediment 0.14 3.24e+003 0

Persistence Time: 427 hr

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