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CAS Num: 061826-53-7
SMILES : OCC(=C(C(CC1C2)(C(C3)(C)C)C2)C1(C)C)C3
CHEM : 2H-2,4a-Methanonaphthalene-8-methanol, 1,3,4,5,6,7-hexahydro-1,1,5,5-
tetramethyl-, (2S)-
MOL FOR: C16 H26 O1
MOL WT : 234.39
------------------------------ 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): 314.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.3E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00124 (Modified Grain method)
Subcooled liquid VP: 5.24E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00699 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.577
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6797 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E-005 atm-m3/mole (2.01E+000 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: 4.361E-007 atm-m3/mole (4.419E-002 Pa-m3/mole)
VP: 9.3E-006 mm Hg (source: MPBPVP)
WS: 6.58 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: -3.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.952
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2429
Biowin2 (Non-Linear Model) : 0.0125
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2048 (months )
Biowin4 (Primary Survey Model) : 3.1787 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5410
Biowin6 (MITI Non-Linear Model): 0.3824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8868
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): 0.00699 Pa (5.24E-005 mm Hg)
Log Koa (Koawin est ): 7.952
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000429
Octanol/air (Koa) model: 2.2E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0153
Mackay model : 0.0332
Octanol/air (Koa) model: 0.00176
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.5062 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.065 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.0242 (Junge-Pankow, Mackay avg)
0.00176 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2367 L/kg (MCI method)
Log Koc: 3.374 (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 = 2.874 (BCF = 749 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5453 days (HL = 3.51 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.077 (BCF = 1193)
Log BAF Arnot-Gobas method (upper trophic) = 3.095 (BAF = 1245)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 1.98E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 46.83 hours (1.951 days)
Half-Life from Model Lake : 639.3 hours (26.64 days)
Removal In Wastewater Treatment:
Total removal: 72.90 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.00 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0451 1.35 1000
Water 12.8 1.44e+003 1000
Soil 85.1 2.88e+003 1000
Sediment 2.11 1.3e+004 0
Persistence Time: 1.59e+003 hr