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CAS Number: 216970-21-7

SMILES : CC2(C)CCC1CC(CCC2C1=C)OC

CHEM :

MOL FOR: C14 H24 O1

MOL WT : 208.35

------------------------------ 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) = 4.98

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

Boiling Pt (deg C): 250.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 39.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0315 (Modified Grain method)

VP (Pa, 25 deg C) : 4.2 (Modified Grain method)

Subcooled liquid VP: 0.043 mm Hg (25 deg C, Mod-Grain method)

: 5.73 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.207

log Kow used: 4.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16.528 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.42E-003 atm-m3/mole (4.48E+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: 3.913E-003 atm-m3/mole (3.965E+002 Pa-m3/mole)

VP: 0.0315 mm Hg (source: MPBPVP)

WS: 2.21 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.98 (KowWin est)

Log Kaw used: -0.743 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.723

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1171

Biowin2 (Non-Linear Model) : 0.0060

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5180 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3840 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3110

Biowin6 (MITI Non-Linear Model): 0.0922

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6229

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): 5.73 Pa (0.043 mm Hg)

Log Koa (Koawin est ): 5.723

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

Mackay model : 5.23E-007

Octanol/air (Koa) model: 1.3E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.89E-005

Mackay model : 4.19E-005

Octanol/air (Koa) model: 1.04E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 83.4031 E-12 cm3/molecule-sec

Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.539 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

3.04E-005 (Junge-Pankow, Mackay avg)

1.04E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2510 L/kg (MCI method)

Log Koc: 3.400 (MCI method)

Koc : 3882 L/kg (Kow method)

Log Koc: 3.589 (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 = 2.954 (BCF = 899.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2378 days (HL = 17.29 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.570 (BCF = 3718)

Log BAF Arnot-Gobas method (upper trophic) = 3.840 (BAF = 6918)

log Kow used: 4.98 (estimated)

Volatilization from Water:

Henry LC: 0.00442 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.664 hours

Half-Life from Model Lake : 139.2 hours (5.799 days)

Removal In Wastewater Treatment:

Total removal: 85.46 percent

Total biodegradation: 0.48 percent

Total sludge adsorption: 65.69 percent

Total to Air: 19.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.434 2.71 1000

Water 14 900 1000

Soil 83.6 1.8e+003 1000

Sediment 1.99 8.1e+003 0

Persistence Time: 580 hr

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