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CAS Number: 8016-37-3

SMILES : C3C=CC2(C)C(C3=C)Cc1c(C2)occ1C

CHEM : Oils, myrrh

MOL FOR: C15 H18 O1

MOL WT : 214.31

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.54

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

Boiling Pt (deg C): 283.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00169 (Modified Grain method)

VP (Pa, 25 deg C) : 0.225 (Modified Grain method)

Subcooled liquid VP: 0.00471 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.6789

log Kow used: 5.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.4761 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.05E-002 atm-m3/mole (1.06E+003 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: 7.020E-004 atm-m3/mole (7.113E+001 Pa-m3/mole)

VP: 0.00169 mm Hg (source: MPBPVP)

WS: 0.679 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.54 (KowWin est)

Log Kaw used: -0.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.907

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6256

Biowin2 (Non-Linear Model) : 0.4934

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2889 (weeks-months)

Biowin4 (Primary Survey Model) : 3.1795 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1378

Biowin6 (MITI Non-Linear Model): 0.0550

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6632

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): 0.628 Pa (0.00471 mm Hg)

Log Koa (Koawin est ): 5.907

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

Mackay model : 4.78E-006

Octanol/air (Koa) model: 1.98E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000173

Mackay model : 0.000382

Octanol/air (Koa) model: 1.59E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 271.2032 E-12 cm3/molecule-sec

Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 28.396 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec

Half-Life = 0.490 Days (at 7E11 mol/cm3)

Half-Life = 11.766 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000277 (Junge-Pankow, Mackay avg)

1.59E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.645E+004 L/kg (MCI method)

Log Koc: 4.562 (MCI method)

Koc : 6.423E+004 L/kg (Kow method)

Log Koc: 4.808 (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 v3.00):

Log BCF from regression-based method = 3.325 (BCF = 2115 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3993 days (HL = 2.508 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.974 (BCF = 941.2)

Log BAF Arnot-Gobas method (upper trophic) = 3.019 (BAF = 1045)

log Kow used: 5.54 (estimated)

Volatilization from Water:

Henry LC: 0.0105 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.575 hours

Half-Life from Model Lake : 139.9 hours (5.831 days)

Removal In Wastewater Treatment:

Total removal: 92.49 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 77.31 percent

Total to Air: 14.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0682 0.876 1000

Water 7.79 900 1000

Soil 76.4 1.8e+003 1000

Sediment 15.8 8.1e+003 0

Persistence Time: 1e+003 hr

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