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CAS Number: 472-07-1
SMILES : CC(C)C1CCC2(CCCC(=C)C2C1O)C
CHEM : (1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8
a-octahydronaphthalen-1-ol
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 295.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.82E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0091 (Modified Grain method)
Subcooled liquid VP: 0.000183 mm Hg (25 deg C, Mod-Grain method)
: 0.0244 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.822
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.082 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-005 atm-m3/mole (2.46E+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: 2.551E-006 atm-m3/mole (2.585E-001 Pa-m3/mole)
VP: 6.82E-005 mm Hg (source: MPBPVP)
WS: 7.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -3.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6165
Biowin2 (Non-Linear Model) : 0.3199
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6556 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5029 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3782
Biowin6 (MITI Non-Linear Model): 0.1570
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3987
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): 0.0244 Pa (0.000183 mm Hg)
Log Koa (Koawin est ): 7.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000123
Octanol/air (Koa) model: 1.75E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00442
Mackay model : 0.00974
Octanol/air (Koa) model: 0.0014
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.0468 E-12 cm3/molecule-sec
Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.645 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00708 (Junge-Pankow, Mackay avg)
0.0014 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1473 L/kg (MCI method)
Log Koc: 3.168 (MCI method)
Koc : 1572 L/kg (Kow method)
Log Koc: 3.196 (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 = 2.866 (BCF = 734.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9315 days (HL = 8.54 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.353 (BCF = 2254)
Log BAF Arnot-Gobas method (upper trophic) = 3.435 (BAF = 2720)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 2.43E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.45 hours (1.56 days)
Half-Life from Model Lake : 533.6 hours (22.23 days)
Removal In Wastewater Treatment:
Total removal: 72.54 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.59 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 2.88 1000
Water 16.5 900 1000
Soil 82 1.8e+003 1000
Sediment 1.36 8.1e+003 0
Persistence Time: 1.03e+003 hr