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CAS Num: 068916-44-9
SMILES : O=C(C)C1CCC(C)C1c2c(C(C)C)cco2
CHEM : Oils, geranium, terpene-free
MOL FOR: C15 H22 O2
MOL WT : 234.34
------------------------------ 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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 302.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000558 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0744 (Modified Grain method)
Subcooled liquid VP: 0.00174 mm Hg (25 deg C, Mod-Grain method)
: 0.232 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.833
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.984 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.41E-005 atm-m3/mole (1.43E+000 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: 3.560E-005 atm-m3/mole (3.607E+000 Pa-m3/mole)
VP: 0.000558 mm Hg (source: MPBPVP)
WS: 4.83 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -3.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.659
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7522
Biowin2 (Non-Linear Model) : 0.5944
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5091 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3504 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1956
Biowin6 (MITI Non-Linear Model): 0.0871
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3888
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): 0.232 Pa (0.00174 mm Hg)
Log Koa (Koawin est ): 7.659
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.29E-005
Octanol/air (Koa) model: 1.12E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000467
Mackay model : 0.00103
Octanol/air (Koa) model: 0.000895
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.1847 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.978 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00075 (Junge-Pankow, Mackay avg)
0.000895 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4482 L/kg (MCI method)
Log Koc: 3.651 (MCI method)
Koc : 3677 L/kg (Kow method)
Log Koc: 3.566 (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 = 2.584 (BCF = 383.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1552 days (HL = 0.6995 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.426 (BCF = 266.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.427 (BAF = 267.1)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 1.41E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 65.13 hours (2.714 days)
Half-Life from Model Lake : 838.8 hours (34.95 days)
Removal In Wastewater Treatment:
Total removal: 52.00 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.16 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0909 1.96 1000
Water 16.1 900 1000
Soil 79.6 1.8e+003 1000
Sediment 4.16 8.1e+003 0
Persistence Time: 1.08e+003 hr