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CAS Num: 000105-85-1

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

CHEM : 6-Octen-1-ol, 3,7-dimethyl-, formate

MOL FOR: C11 H20 O2

MOL WT : 184.28

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

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

Boiling Pt (deg C): 220.77 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.126 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 16.8 (Mean VP of Antoine & Grain methods)

BP (exp database): 97-98 @ 15 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 19.61

log Kow used: 4.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 52.581 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.19E-003 atm-m3/mole (3.23E+002 Pa-m3/mole)

Group Method: 1.20E-003 atm-m3/mole (1.21E+002 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: 1.558E-003 atm-m3/mole (1.579E+002 Pa-m3/mole)

VP: 0.126 mm Hg (source: MPBPVP)

WS: 19.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.01 (KowWin est)

Log Kaw used: -0.885 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.895

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8340

Biowin2 (Non-Linear Model) : 0.9887

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9321 (weeks )

Biowin4 (Primary Survey Model) : 3.8108 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6621

Biowin6 (MITI Non-Linear Model): 0.7952

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6338

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): 15.6 Pa (0.117 mm Hg)

Log Koa (Koawin est ): 4.895

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

Mackay model : 1.92E-007

Octanol/air (Koa) model: 1.93E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.95E-006

Mackay model : 1.54E-005

Octanol/air (Koa) model: 1.54E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 96.0873 E-12 cm3/molecule-sec

Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.336 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):

1.12E-005 (Junge-Pankow, Mackay avg)

1.54E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 328.2 L/kg (MCI method)

Log Koc: 2.516 (MCI method)

Koc : 1196 L/kg (Kow method)

Log Koc: 3.078 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec

Kb Half-Life at pH 8: 15.304 hours

Kb Half-Life at pH 7: 6.376 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.315 (BCF = 206.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7970 days (HL = 0.1596 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.809 (BCF = 64.37)

Log BAF Arnot-Gobas method (upper trophic) = 1.809 (BAF = 64.37)

log Kow used: 4.01 (estimated)

Volatilization from Water:

Henry LC: 0.0012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.048 hours

Half-Life from Model Lake : 136.2 hours (5.673 days)

Removal In Wastewater Treatment:

Total removal: 50.50 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 26.44 percent

Total to Air: 23.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.16 0.516 1000

Water 24.4 360 1000

Soil 75.1 720 1000

Sediment 0.341 3.24e+003 0

Persistence Time: 278 hr

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