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CAS Number: 68916-12-1
SMILES : C12C(C(C)=CCC1C(C)(C)C)CC=C(C)C2
CHEM : Oils, angostura
MOL FOR: C16 H26
MOL WT : 218.39
------------------------------ 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) = 6.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00897 (Modified Grain method)
VP (Pa, 25 deg C) : 1.2 (Modified Grain method)
BP (exp database): 274 deg C
Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)
: 1.76 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02173
log Kow used: 6.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.23348 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E+000 atm-m3/mole (1.10E+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: 1.186E-001 atm-m3/mole (1.202E+004 Pa-m3/mole)
VP: 0.00897 mm Hg (source: MPBPVP)
WS: 0.0217 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.64 (KowWin est)
Log Kaw used: 1.645 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.995
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4596
Biowin2 (Non-Linear Model) : 0.1400
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5044 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3792 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2410
Biowin6 (MITI Non-Linear Model): 0.0519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2847
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.5962
BioHC Half-Life (days) : 39.4675
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.76 Pa (0.0132 mm Hg)
Log Koa (Koawin est ): 4.995
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-006
Octanol/air (Koa) model: 2.43E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-005
Mackay model : 0.000136
Octanol/air (Koa) model: 1.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 188.1755 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.682 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
9.9E-005 (Junge-Pankow, Mackay avg)
1.94E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.843E+004 L/kg (MCI method)
Log Koc: 4.454 (MCI method)
Koc : 5.787E+005 L/kg (Kow method)
Log Koc: 5.762 (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 = 4.049 (BCF = 1.118e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0429 days (HL = 110.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.000 (BCF = 9989)
Log BAF Arnot-Gobas method (upper trophic) = 6.389 (BAF = 2.45e+006)
log Kow used: 6.64 (estimated)
Volatilization from Water:
Henry LC: 1.08 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.509 hours
Half-Life from Model Lake : 140.4 hours (5.849 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.85 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 65.55 percent
Total to Air: 33.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.122 0.259 1000
Water 34.2 900 1000
Soil 19.7 1.8e+003 1000
Sediment 45.9 8.1e+003 0
Persistence Time: 250 hr