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CAS Num: 061931-80-4

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

CHEM : 1,6-Nonadien-3-ol, 3,7-dimethyl-, acetate

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 4.88

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

Boiling Pt (deg C): 247.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0319 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.25 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.643

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12.638 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 2.31E-003 atm-m3/mole (2.34E+002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.340E-003 atm-m3/mole (3.384E+002 Pa-m3/mole)

VP: 0.0319 mm Hg (source: MPBPVP)

WS: 2.64 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.88 (KowWin est)

Log Kaw used: -1.025 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.905

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6377

Biowin2 (Non-Linear Model) : 0.9152

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6625 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6198 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6724

Biowin6 (MITI Non-Linear Model): 0.6856

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1393

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): 4.13 Pa (0.031 mm Hg)

Log Koa (Koawin est ): 5.905

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

Mackay model : 7.26E-007

Octanol/air (Koa) model: 1.97E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.62E-005

Mackay model : 5.81E-005

Octanol/air (Koa) model: 1.58E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.2086 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.095 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec

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

Half-Life = 38.222 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

4.21E-005 (Junge-Pankow, Mackay avg)

1.58E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 824.7 L/kg (MCI method)

Log Koc: 2.916 (MCI method)

Koc : 3621 L/kg (Kow method)

Log Koc: 3.559 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.610E-002 L/mol-sec

Kb Half-Life at pH 8: 174.013 days

Kb Half-Life at pH 7: 4.764 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.885 (BCF = 768 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1878 days (HL = 0.6489 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.419 (BCF = 262.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.420 (BAF = 263.1)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 0.00231 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.847 hours

Half-Life from Model Lake : 141.8 hours (5.907 days)

Removal In Wastewater Treatment:

Total removal: 80.50 percent

Total biodegradation: 0.51 percent

Total sludge adsorption: 65.46 percent

Total to Air: 14.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.105 0.493 1000

Water 17.8 900 1000

Soil 81.3 1.8e+003 1000

Sediment 0.809 8.1e+003 0

Persistence Time: 472 hr

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