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CAS Num: 003526-75-8
SMILES : OC(C(CCC(C(C1C(C2)C)C2)C)C1)(C)C
CHEM : 5-Azulenemethanol, decahydro-.alpha.,.alpha.,3,8-tetramethyl-, 3S-(3
.alpha.,3a.beta.,5.alpha.,8.alpha.,8a.beta.) -
MOL FOR: C15 H28 O1
MOL WT : 224.39
------------------------------ 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) = 4.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 289.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000134 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0179 (Modified Grain method)
Subcooled liquid VP: 0.000264 mm Hg (25 deg C, Mod-Grain method)
: 0.0352 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.531
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.022 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.76E-005 atm-m3/mole (2.80E+000 Pa-m3/mole)
Group Method: 1.54E-005 atm-m3/mole (1.56E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.253E-006 atm-m3/mole (5.323E-001 Pa-m3/mole)
VP: 0.000134 mm Hg (source: MPBPVP)
WS: 7.53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.86 (KowWin est)
Log Kaw used: -2.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.808
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4568
Biowin2 (Non-Linear Model) : 0.1300
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4912 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3706 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2747
Biowin6 (MITI Non-Linear Model): 0.0502
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2192
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): 0.0352 Pa (0.000264 mm Hg)
Log Koa (Koawin est ): 7.808
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.52E-005
Octanol/air (Koa) model: 1.58E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00307
Mackay model : 0.00677
Octanol/air (Koa) model: 0.00126
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.1434 E-12 cm3/molecule-sec
Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.561 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00492 (Junge-Pankow, Mackay avg)
0.00126 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1367 L/kg (MCI method)
Log Koc: 3.136 (MCI method)
Koc : 1592 L/kg (Kow method)
Log Koc: 3.202 (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 = 2.871 (BCF = 742.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2538 days (HL = 17.94 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.529 (BCF = 3378)
Log BAF Arnot-Gobas method (upper trophic) = 3.754 (BAF = 5676)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 58.48 hours (2.437 days)
Half-Life from Model Lake : 763.6 hours (31.81 days)
Removal In Wastewater Treatment:
Total removal: 72.87 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.03 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.402 9.12 1000
Water 17.1 900 1000
Soil 81.2 1.8e+003 1000
Sediment 1.3 8.1e+003 0
Persistence Time: 1.04e+003 hr