SMILES : O=C(OC(C(CCC(C(=C1C(C2)C)C2)C)C1)(C)C)C
CHEM : 5-Azulenemethanol, 1,2,3,4,5,6,7,8-octahydro-.alpha.,.alpha.,3,8-tetr
amethyl-, acetate, 3S-(3.alpha.,5.alpha.,8.alpha
CAS NUM: 000134-28-1
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) = 6.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 316.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000226 (Modified Grain method)
Subcooled liquid VP: 0.000824 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): 0.0908
log Kow used: 6.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2434 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.21E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 8.659E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.25 (KowWin est)
Log Kaw used: -1.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6119
Biowin2 (Non-Linear Model) : 0.8335
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5429 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5418 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4749
Biowin6 (MITI Non-Linear Model): 0.2025
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2059
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): 0.11 Pa (0.000824 mm Hg)
Log Koa (Koawin est ): 7.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.73E-005
Octanol/air (Koa) model: 4.83E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000985
Mackay model : 0.00218
Octanol/air (Koa) model: 0.000386
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.8492 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.036 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 13.752 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.00158 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9969
Log Koc: 3.999
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.022E-002 L/mol-sec
Kb Half-Life at pH 8: 2.148 years
Kb Half-Life at pH 7: 21.483 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.110 (BCF = 1.29e+004)
log Kow used: 6.25 (estimated)
Volatilization from Water:
Henry LC: 0.00221 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.397 hours
Half-Life from Model Lake : 159.1 hours (6.631 days)
Removal In Wastewater Treatment:
Total removal: 93.13 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 91.43 percent
Total to Air: 0.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00524 0.206 1000
Water 2.97 900 1000
Soil 37.8 1.8e+003 1000
Sediment 59.2 8.1e+003 0
Persistence Time: 2.29e+003 hr