SMILES : O=C(OC(C(C(C1(C)C)CCC2(CC3)C)C1)(C2)C3)C
CHEM : Tricyclo 6.3.1.02,5 dodecan-1-ol, 4,4,8-trimethyl-, acetate, 1R-(1.a
lpha.,2.alpha.,5.beta.,8.beta.) -
CAS NUM: 057082-24-3
MOL FOR: C17 H28 O2
MOL WT : 264.41
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 5.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 305.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000361 (Modified Grain method)
Subcooled liquid VP: 0.00145 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4762
log Kow used: 5.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.71981 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.94E-004 atm-m3/mole
Group Method: 4.77E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.637E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.40 (KowWin est)
Log Kaw used: -1.489 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.889
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) : 0.6367
Biowin6 (MITI Non-Linear Model): 0.5025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0742
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): 0.193 Pa (0.00145 mm Hg)
Log Koa (Koawin est ): 6.889
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-005
Octanol/air (Koa) model: 1.9E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00056
Mackay model : 0.00124
Octanol/air (Koa) model: 0.000152
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4396 E-12 cm3/molecule-sec
Half-Life = 0.935 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.220 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.0009 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9442
Log Koc: 3.975
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.381E-002 L/mol-sec
Kb Half-Life at pH 8: 237.292 days
Kb Half-Life at pH 7: 6.497 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.462 (BCF = 2895)
log Kow used: 5.40 (estimated)
Volatilization from Water:
Henry LC: 4.77E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 34.69 hours (1.445 days)
Half-Life from Model Lake : 372.2 hours (15.51 days)
Removal In Wastewater Treatment:
Total removal: 86.94 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 86.01 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 0.363 22.4 1000
Water 5.63 1.44e+003 1000
Soil 54.3 2.88e+003 1000
Sediment 39.7 1.3e+004 0
Persistence Time: 2.55e+003 hr