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CAS Num: 008016-37-3
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:
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) = 5.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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