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CAS Num: 008016-96-4
SMILES : O=C1CC(C)C2(C)C(=C1)CCC(=C(C)C)C2
CHEM : Oils, vetiver
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 4.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 306.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00151 (Modified Grain method)
VP (Pa, 25 deg C) : 0.201 (Modified Grain method)
MP (exp database): 51.5 deg C
Subcooled liquid VP: 0.00264 mm Hg (25 deg C, Mod-Grain method)
: 0.352 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.148
log Kow used: 4.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3573 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-004 atm-m3/mole (1.98E+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: 2.020E-004 atm-m3/mole (2.046E+001 Pa-m3/mole)
VP: 0.00151 mm Hg (source: MPBPVP)
WS: 2.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.93 (KowWin est)
Log Kaw used: -2.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.026
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4665
Biowin2 (Non-Linear Model) : 0.0938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3571 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3471
Biowin6 (MITI Non-Linear Model): 0.1649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7225
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): 0.352 Pa (0.00264 mm Hg)
Log Koa (Koawin est ): 7.026
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.52E-006
Octanol/air (Koa) model: 2.61E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000308
Mackay model : 0.000681
Octanol/air (Koa) model: 0.000208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.4308 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.634 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 121.137497 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 13.623 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000495 (Junge-Pankow, Mackay avg)
0.000208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2212 L/kg (MCI method)
Log Koc: 3.345 (MCI method)
Koc : 7041 L/kg (Kow method)
Log Koc: 3.848 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.922 (BCF = 836.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0655 days (HL = 11.63 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.460 (BCF = 2882)
Log BAF Arnot-Gobas method (upper trophic) = 3.612 (BAF = 4089)
log Kow used: 4.93 (estimated)
Volatilization from Water:
Henry LC: 0.000196 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.922 hours
Half-Life from Model Lake : 188.5 hours (7.854 days)
Removal In Wastewater Treatment:
Total removal: 76.18 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 73.70 percent
Total to Air: 1.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0138 0.193 1000
Water 12.3 900 1000
Soil 86.2 1.8e+003 1000
Sediment 1.53 8.1e+003 0
Persistence Time: 953 hr