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CAS Number:

SMILES : C=C(C)C1CC(O)C2(C)CCC=C(C)C2C1

CHEM :

MOL FOR: C15 H24 O1

MOL WT : 220.36

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 4.76

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

Boiling Pt (deg C): 303.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0052 (Modified Grain method)

Subcooled liquid VP: 0.000109 mm Hg (25 deg C, Mod-Grain method)

: 0.0146 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.482

log Kow used: 4.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.819 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 2.52E-005 atm-m3/mole (2.56E+000 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: 1.193E-006 atm-m3/mole (1.208E-001 Pa-m3/mole)

VP: 3.9E-005 mm Hg (source: MPBPVP)

WS: 9.48 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.76 (KowWin est)

Log Kaw used: -2.987 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.747

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6174

Biowin2 (Non-Linear Model) : 0.3261

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6601 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5058 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4214

Biowin6 (MITI Non-Linear Model): 0.1504

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1864

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): 0.0145 Pa (0.000109 mm Hg)

Log Koa (Koawin est ): 7.747

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

Mackay model : 0.000206

Octanol/air (Koa) model: 1.37E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0074

Mackay model : 0.0162

Octanol/air (Koa) model: 0.0011

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 160.4099 E-12 cm3/molecule-sec

Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.800 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0118 (Junge-Pankow, Mackay avg)

0.0011 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1461 L/kg (MCI method)

Log Koc: 3.165 (MCI method)

Koc : 1401 L/kg (Kow method)

Log Koc: 3.147 (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 = 2.810 (BCF = 645.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1042 days (HL = 12.71 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.420 (BCF = 2628)

Log BAF Arnot-Gobas method (upper trophic) = 3.542 (BAF = 3485)

log Kow used: 4.76 (estimated)

Volatilization from Water:

Henry LC: 2.52E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 36 hours (1.5 days)

Half-Life from Model Lake : 517.2 hours (21.55 days)

Removal In Wastewater Treatment:

Total removal: 68.87 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 67.88 percent

Total to Air: 0.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0236 0.448 1000

Water 16.5 900 1000

Soil 82.1 1.8e+003 1000

Sediment 1.35 8.1e+003 0

Persistence Time: 1.02e+003 hr

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