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CAS Num: 009000-78-6

SMILES : O=C2C=Cc1ccc(O)cc1O2

CHEM : Opopanax (gum)


MOL WT : 162.15

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.03

Log Kow (Exper. database match) = 1.58

Exper. Ref: BIOBYTE (1995)

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

Boiling Pt (deg C): 332.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.13E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 8.17E-005 (Modified Grain method)

MP (exp database): 230.5 deg C

Subcooled liquid VP: 9.92E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0132 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.138e+004

log Kow used: 1.58 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21678 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 7.23E-010 atm-m3/mole (7.33E-005 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: 1.149E-011 atm-m3/mole (1.164E-006 Pa-m3/mole)

VP: 6.13E-007 mm Hg (source: MPBPVP)

WS: 1.14E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.58 (exp database)

Log Kaw used: -7.529 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.109

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9603

Biowin2 (Non-Linear Model) : 0.9966

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0374 (weeks )

Biowin4 (Primary Survey Model) : 3.8824 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6747

Biowin6 (MITI Non-Linear Model): 0.7679

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6553

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): 0.0132 Pa (9.92E-005 mm Hg)

Log Koa (Koawin est ): 9.109

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

Mackay model : 0.000227

Octanol/air (Koa) model: 0.000316

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00813

Mackay model : 0.0178

Octanol/air (Koa) model: 0.0246

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.7347 E-12 cm3/molecule-sec

Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.935 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.013 (Junge-Pankow, Mackay avg)

0.0246 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 160.6 L/kg (MCI method)

Log Koc: 2.206 (MCI method)

Koc : 79.49 L/kg (Kow method)

Log Koc: 1.900 (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 = 0.709 (BCF = 5.123 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6339 days (HL = 0.02323 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.53)

Log BAF Arnot-Gobas method (upper trophic) = 0.403 (BAF = 2.53)

log Kow used: 1.58 (expkow database)

Volatilization from Water:

Henry LC: 7.23E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.031E+006 hours (4.297E+004 days)

Half-Life from Model Lake : 1.125E+007 hours (4.687E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0158 4.05 1000

Water 18.5 360 1000

Soil 81.3 720 1000

Sediment 0.15 3.24e+003 0

Persistence Time: 739 hr

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