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CAS Num: 000105-87-3

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

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

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 4.48

Log Kow (Exper. database match) = 4.04

Exper. Ref: GRIFFIN,S ET AL. (1999)

Log Kow (Exper. database match) = 3.98

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 248.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -6.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0463 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.17 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 240 deg C

VP (exp database): 3.30E-02 mm Hg (4.40E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 18.24

log Kow used: 3.98 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 57.985 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 : 2.42E-003 atm-m3/mole (2.45E+002 Pa-m3/mole)

Group Method: 3.62E-004 atm-m3/mole (3.67E+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: 6.556E-004 atm-m3/mole (6.643E+001 Pa-m3/mole)

VP: 0.0463 mm Hg (source: MPBPVP)

WS: 18.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.98 (exp database)

Log Kaw used: -1.005 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.985

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8283

Biowin2 (Non-Linear Model) : 0.9866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9056 (weeks )

Biowin4 (Primary Survey Model) : 3.7935 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6342

Biowin6 (MITI Non-Linear Model): 0.6744

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6206

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): 4.4 Pa (0.033 mm Hg)

Log Koa (Koawin est ): 4.985

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

Mackay model : 6.82E-007

Octanol/air (Koa) model: 2.37E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.46E-005

Mackay model : 5.45E-005

Octanol/air (Koa) model: 1.9E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 178.0422 E-12 cm3/molecule-sec

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

Half-Life = 0.721 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):

3.96E-005 (Junge-Pankow, Mackay avg)

1.9E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 503 L/kg (MCI method)

Log Koc: 2.702 (MCI method)

Koc : 1151 L/kg (Kow method)

Log Koc: 3.061 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec

Kb Half-Life at pH 8: 23.141 days

Kb Half-Life at pH 7: 231.410 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.293 (BCF = 196.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3271 days (HL = 0.4709 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.222 (BCF = 166.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.222 (BAF = 166.6)

log Kow used: 3.98 (expkow database)

Volatilization from Water:

Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.696 hours

Half-Life from Model Lake : 157.8 hours (6.575 days)

Removal In Wastewater Treatment:

Total removal: 37.68 percent

Total biodegradation: 0.28 percent

Total sludge adsorption: 27.29 percent

Total to Air: 10.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.048 0.262 1000

Water 20.2 360 1000

Soil 79.3 720 1000

Sediment 0.399 3.24e+003 0

Persistence Time: 380 hr

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