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CAS Num: 000077-54-3
SMILES : O=C(OC(C(CC(C1CC2)(C2C)C3)C1(C)C)(C3)C)C
CHEM : 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate,
3R-(3.alpha.,3a.beta.,6.alpha.,7.beta.,8a.alpha.
MOL FOR: C17 H28 O2
MOL WT : 264.41
------------------------------ 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) = 5.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 300.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000515 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0686 (Modified Grain method)
Subcooled liquid VP: 0.00194 mm Hg (25 deg C, Mod-Grain method)
: 0.259 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5502
log Kow used: 5.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.46676 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.94E-004 atm-m3/mole (8.04E+001 Pa-m3/mole)
Group Method: 5.73E-005 atm-m3/mole (5.81E+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: 3.256E-004 atm-m3/mole (3.300E+001 Pa-m3/mole)
VP: 0.000515 mm Hg (source: MPBPVP)
WS: 0.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.33 (KowWin est)
Log Kaw used: -1.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2441
Biowin2 (Non-Linear Model) : 0.1375
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1187 (months )
Biowin4 (Primary Survey Model) : 3.2349 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6101
Biowin6 (MITI Non-Linear Model): 0.3605
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8743
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): 0.259 Pa (0.00194 mm Hg)
Log Koa (Koawin est ): 6.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.16E-005
Octanol/air (Koa) model: 1.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000419
Mackay model : 0.000927
Octanol/air (Koa) model: 0.000129
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9180 E-12 cm3/molecule-sec
Half-Life = 0.897 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.770 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000673 (Junge-Pankow, Mackay avg)
0.000129 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7079 L/kg (MCI method)
Log Koc: 3.850 (MCI method)
Koc : 6422 L/kg (Kow method)
Log Koc: 3.808 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.185 (BCF = 1529 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1598 days (HL = 1.445 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.753 (BCF = 565.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.763 (BAF = 579.1)
log Kow used: 5.33 (estimated)
Volatilization from Water:
Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 18.27 hours
Half-Life from Model Lake : 335.7 hours (13.99 days)
Removal In Wastewater Treatment:
Total removal: 85.80 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.80 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.593 21.5 1000
Water 10.4 1.44e+003 1000
Soil 83.5 2.88e+003 1000
Sediment 5.49 1.3e+004 0
Persistence Time: 1.64e+003 hr