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CAS Number: 73138-66-6

SMILES : CCOCCC=CCC

CHEM : Labdanum, ext., Et esters

MOL FOR: C8 H16 O1

MOL WT : 128.22

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.80

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

Boiling Pt (deg C): 150.39 (Adapted Stein & Brown method)

Melting Pt (deg C): -50.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.05 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 673 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 380.6

log Kow used: 2.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1294 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.15E-003 atm-m3/mole (4.21E+002 Pa-m3/mole)

Group Method: 9.52E-004 atm-m3/mole (9.64E+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: 2.239E-003 atm-m3/mole (2.268E+002 Pa-m3/mole)

VP: 5.05 mm Hg (source: MPBPVP)

WS: 381 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.80 (KowWin est)

Log Kaw used: -0.770 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.570

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4476

Biowin2 (Non-Linear Model) : 0.4019

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2055 (weeks )

Biowin4 (Primary Survey Model) : 3.9221 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5430

Biowin6 (MITI Non-Linear Model): 0.6297

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0589

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): 617 Pa (4.63 mm Hg)

Log Koa (Koawin est ): 3.570

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

Mackay model : 4.86E-009

Octanol/air (Koa) model: 9.12E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.76E-007

Mackay model : 3.89E-007

Octanol/air (Koa) model: 7.3E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 73.9515 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 81.5515 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.736 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.574 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.82E-007 (Junge-Pankow, Mackay avg)

7.3E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 107 L/kg (MCI method)

Log Koc: 2.029 (MCI method)

Koc : 241.7 L/kg (Kow method)

Log Koc: 2.383 (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 v3.01):

Log BCF from regression-based method = 1.514 (BCF = 32.62 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2102 days (HL = 0.6163 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.722 (BCF = 52.73)

Log BAF Arnot-Gobas method (upper trophic) = 1.722 (BAF = 52.73)

log Kow used: 2.80 (estimated)

Volatilization from Water:

Henry LC: 0.000952 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.852 hours

Half-Life from Model Lake : 115.1 hours (4.798 days)

Removal In Wastewater Treatment:

Total removal: 31.27 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 3.48 percent

Total to Air: 27.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.587 1.31 1000

Water 33.5 360 1000

Soil 65.7 720 1000

Sediment 0.205 3.24e+003 0

Persistence Time: 210 hr

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