SMILES : C1CC(C)C2(C)C(=C1)CCC(C(C)(OC(=O)C)C)C2
CHEM : Oils, amyris, acetylated
CAS NUM: 068916-14-3
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) = 5.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 310.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000336 (Modified Grain method)
Subcooled liquid VP: 0.00114 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): 0.214
log Kow used: 5.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1111 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.87E-003 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.462E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.81 (KowWin est)
Log Kaw used: -1.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.927
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4280
Biowin2 (Non-Linear Model) : 0.4718
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3308 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3883 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5363
Biowin6 (MITI Non-Linear Model): 0.3070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6531
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): 0.152 Pa (0.00114 mm Hg)
Log Koa (Koawin est ): 6.927
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.97E-005
Octanol/air (Koa) model: 2.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000712
Mackay model : 0.00158
Octanol/air (Koa) model: 0.000166
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.6932 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.275 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 9323
Log Koc: 3.970
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 = 3.775 (BCF = 5955)
log Kow used: 5.81 (estimated)
Volatilization from Water:
Henry LC: 0.00187 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.515 hours
Half-Life from Model Lake : 160 hours (6.667 days)
Removal In Wastewater Treatment:
Total removal: 91.59 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 88.72 percent
Total to Air: 2.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0545 1.51 1000
Water 4.22 900 1000
Soil 49 1.8e+003 1000
Sediment 46.7 8.1e+003 0
Persistence Time: 1.76e+003 hr