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CAS Number: 60485-46-3
SMILES : CC1(C2C(C2(CO1)C)C=C)C
CHEM :
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 162.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.94 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 392 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 120.7
log Kow used: 3.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 227.23 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-004 atm-m3/mole (1.54E+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: 4.879E-003 atm-m3/mole (4.944E+002 Pa-m3/mole)
VP: 2.94 mm Hg (source: MPBPVP)
WS: 121 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.27 (KowWin est)
Log Kaw used: -2.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.477
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0402
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4298 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3115 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4604
Biowin6 (MITI Non-Linear Model): 0.2579
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5900
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): 359 Pa (2.69 mm Hg)
Log Koa (Koawin est ): 5.477
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.36E-009
Octanol/air (Koa) model: 7.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.02E-007
Mackay model : 6.69E-007
Octanol/air (Koa) model: 5.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.0945 E-12 cm3/molecule-sec
Half-Life = 0.333 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.999 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
4.86E-007 (Junge-Pankow, Mackay avg)
5.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 221.9 L/kg (MCI method)
Log Koc: 2.346 (MCI method)
Koc : 439.8 L/kg (Kow method)
Log Koc: 2.643 (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 v3.01):
Log BCF from regression-based method = 1.822 (BCF = 66.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2570 days (HL = 1.807 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.5)
log Kow used: 3.27 (estimated)
Volatilization from Water:
Henry LC: 0.000152 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.012 hours
Half-Life from Model Lake : 169 hours (7.043 days)
Removal In Wastewater Treatment:
Total removal: 14.94 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.31 percent
Total to Air: 6.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.561 5.93 1000
Water 17.8 900 1000
Soil 81.5 1.8e+003 1000
Sediment 0.228 8.1e+003 0
Persistence Time: 746 hr