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CAS Number: 68917-65-7

SMILES : O=C1CC(C)C2(C)C(=C1)CCC(=C(C)C)C2

CHEM : Terpenes and Terpenoids, vetiver-oil

MOL FOR: C15 H22 O1

MOL WT : 218.34

------------------------------ 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) = 4.93

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

Boiling Pt (deg C): 306.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 79.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00151 (Modified Grain method)

VP (Pa, 25 deg C) : 0.201 (Modified Grain method)

MP (exp database): 51.5 deg C

Subcooled liquid VP: 0.00264 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.148

log Kow used: 4.93 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.3573 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.96E-004 atm-m3/mole (1.98E+001 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: 2.020E-004 atm-m3/mole (2.046E+001 Pa-m3/mole)

VP: 0.00151 mm Hg (source: MPBPVP)

WS: 2.15 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.93 (KowWin est)

Log Kaw used: -2.096 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.026

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4665

Biowin2 (Non-Linear Model) : 0.0938

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3571 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3471

Biowin6 (MITI Non-Linear Model): 0.1649

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7225

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): 0.352 Pa (0.00264 mm Hg)

Log Koa (Koawin est ): 7.026

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

Mackay model : 8.52E-006

Octanol/air (Koa) model: 2.61E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000308

Mackay model : 0.000681

Octanol/air (Koa) model: 0.000208

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 202.4308 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.634 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 121.137497 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 13.623 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000495 (Junge-Pankow, Mackay avg)

0.000208 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2212 L/kg (MCI method)

Log Koc: 3.345 (MCI method)

Koc : 7041 L/kg (Kow method)

Log Koc: 3.848 (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 = 2.922 (BCF = 836.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0655 days (HL = 11.63 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.460 (BCF = 2882)

Log BAF Arnot-Gobas method (upper trophic) = 3.612 (BAF = 4089)

log Kow used: 4.93 (estimated)

Volatilization from Water:

Henry LC: 0.000196 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.922 hours

Half-Life from Model Lake : 188.5 hours (7.854 days)

Removal In Wastewater Treatment:

Total removal: 76.18 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 73.70 percent

Total to Air: 1.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0138 0.193 1000

Water 12.3 900 1000

Soil 86.2 1.8e+003 1000

Sediment 1.53 8.1e+003 0

Persistence Time: 953 hr

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