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CAS Number: 68917-34-0
SMILES : C=C2C(C)(C)C3CCC1(C3)C(COC(=O)(C))CCC12
CHEM : Oils, vetiver, acetylated
MOL FOR: C17 H26 O2
MOL WT : 262.40
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000317 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0422 (Modified Grain method)
Subcooled liquid VP: 0.00126 mm Hg (25 deg C, Mod-Grain method)
: 0.168 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5315
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.32001 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.98E-004 atm-m3/mole (7.07E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.059E-004 atm-m3/mole (2.087E+001 Pa-m3/mole)
VP: 0.000317 mm Hg (source: MPBPVP)
WS: 0.531 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.36 (KowWin est)
Log Kaw used: -1.545 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.905
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4289
Biowin2 (Non-Linear Model) : 0.4790
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3353 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3912 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6095
Biowin6 (MITI Non-Linear Model): 0.3855
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5020
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): 0.168 Pa (0.00126 mm Hg)
Log Koa (Koawin est ): 6.905
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.79E-005
Octanol/air (Koa) model: 1.97E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000645
Mackay model : 0.00143
Octanol/air (Koa) model: 0.000158
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.6359 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.986 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.00104 (Junge-Pankow, Mackay avg)
0.000158 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8516 L/kg (MCI method)
Log Koc: 3.930 (MCI method)
Koc : 6672 L/kg (Kow method)
Log Koc: 3.824 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec
Kb Half-Life at pH 8: 118.354 days
Kb Half-Life at pH 7: 3.240 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.205 (BCF = 1603 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2046 days (HL = 1.602 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.795 (BCF = 623.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.808 (BAF = 642.6)
log Kow used: 5.36 (estimated)
Volatilization from Water:
Henry LC: 0.000698 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.012 hours
Half-Life from Model Lake : 168.7 hours (7.028 days)
Removal In Wastewater Treatment:
Total removal: 86.92 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 83.89 percent
Total to Air: 2.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.247 3.41 1000
Water 9.49 900 1000
Soil 85.6 1.8e+003 1000
Sediment 4.63 8.1e+003 0
Persistence Time: 972 hr