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CAS Num: 000077-53-2
SMILES : OC(C(CC(C1CC2)(C2C)C3)C1(C)C)(C3)C
CHEM : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 3R-(3.al
pha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.) -
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 280.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000124 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0165 (Modified Grain method)
MP (exp database): 86 deg C
Subcooled liquid VP: 0.000476 mm Hg (25 deg C, Mod-Grain method)
: 0.0635 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.88
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.7229 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-005 atm-m3/mole (1.24E+000 Pa-m3/mole)
Group Method: 1.77E-006 atm-m3/mole (1.80E-001 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: 1.658E-006 atm-m3/mole (1.680E-001 Pa-m3/mole)
VP: 0.000124 mm Hg (source: MPBPVP)
WS: 21.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.632
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0899
Biowin2 (Non-Linear Model) : 0.0049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0714 (months )
Biowin4 (Primary Survey Model) : 3.0666 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3910
Biowin6 (MITI Non-Linear Model): 0.1388
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9666
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): 0.0635 Pa (0.000476 mm Hg)
Log Koa (Koawin est ): 7.632
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.73E-005
Octanol/air (Koa) model: 1.05E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0017
Mackay model : 0.00377
Octanol/air (Koa) model: 0.000841
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.1453 E-12 cm3/molecule-sec
Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.371 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00274 (Junge-Pankow, Mackay avg)
0.000841 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1232 L/kg (MCI method)
Log Koc: 3.091 (MCI method)
Koc : 810.4 L/kg (Kow method)
Log Koc: 2.909 (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 = 2.521 (BCF = 332 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4741 days (HL = 2.979 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.898 (BCF = 790.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.902 (BAF = 798.1)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 494.8 hours (20.62 days)
Half-Life from Model Lake : 5523 hours (230.1 days)
Removal In Wastewater Treatment:
Total removal: 46.92 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.42 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.317 12.7 1000
Water 14.3 1.44e+003 1000
Soil 84.2 2.88e+003 1000
Sediment 1.17 1.3e+004 0
Persistence Time: 1.61e+003 hr