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CAS Num: 000105-90-8


CHEM : 2,6-Octadien-1-ol, 3,7-dimethyl-, propanoate, (E)-

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) = 4.97

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

Boiling Pt (deg C): 266.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 4.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0232 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.09 (Mean VP of Antoine & Grain methods)

BP (exp database): 253 deg C

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

Water Solubility at 25 deg C (mg/L): 2.22

log Kow used: 4.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.042 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 3.21E-003 atm-m3/mole (3.26E+002 Pa-m3/mole)

Group Method: 5.11E-004 atm-m3/mole (5.18E+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: 2.892E-003 atm-m3/mole (2.930E+002 Pa-m3/mole)

VP: 0.0232 mm Hg (source: MPBPVP)

WS: 2.22 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.97 (KowWin est)

Log Kaw used: -0.882 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.852

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8216

Biowin2 (Non-Linear Model) : 0.9837

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8746 (weeks )

Biowin4 (Primary Survey Model) : 3.7733 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6419

Biowin6 (MITI Non-Linear Model): 0.6798

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6466

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): 3.04 Pa (0.0228 mm Hg)

Log Koa (Koawin est ): 5.852

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

Mackay model : 9.87E-007

Octanol/air (Koa) model: 1.75E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.56E-005

Mackay model : 7.89E-005

Octanol/air (Koa) model: 1.4E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 178.4569 E-12 cm3/molecule-sec

Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.719 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

5.73E-005 (Junge-Pankow, Mackay avg)

1.4E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 959.5 L/kg (MCI method)

Log Koc: 2.982 (MCI method)

Koc : 4060 L/kg (Kow method)

Log Koc: 3.609 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.926E-001 L/mol-sec

Kb Half-Life at pH 8: 27.415 days

Kb Half-Life at pH 7: 274.146 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.944 (BCF = 878.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0356 days (HL = 0.9212 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.566 (BCF = 368)

Log BAF Arnot-Gobas method (upper trophic) = 2.568 (BAF = 369.6)

log Kow used: 4.97 (estimated)

Volatilization from Water:

Henry LC: 0.000511 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.141 hours

Half-Life from Model Lake : 155.9 hours (6.495 days)

Removal In Wastewater Treatment:

Total removal: 78.39 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 73.92 percent

Total to Air: 3.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0469 0.262 1000

Water 18.8 360 1000

Soil 80.5 720 1000

Sediment 0.637 3.24e+003 0

Persistence Time: 389 hr

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