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CAS Number: 5460-46-8
SMILES : C1C2(CCC1C(C)(C)C2OC(=O))C
CHEM :
MOL FOR: C11 H18 O2
MOL WT : 182.26
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.199 (Modified Grain method)
VP (Pa, 25 deg C) : 26.5 (Modified Grain method)
Subcooled liquid VP: 0.216 mm Hg (25 deg C, Mod-Grain method)
: 28.8 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 80.06
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 82.719 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.98E-004 atm-m3/mole (6.06E+001 Pa-m3/mole)
Group Method: 1.65E-004 atm-m3/mole (1.68E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.961E-004 atm-m3/mole (6.040E+001 Pa-m3/mole)
VP: 0.199 mm Hg (source: MPBPVP)
WS: 80.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -1.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.922
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4671
Biowin2 (Non-Linear Model) : 0.7415
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5124 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5069 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7342
Biowin6 (MITI Non-Linear Model): 0.7344
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1804
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): 28.8 Pa (0.216 mm Hg)
Log Koa (Koawin est ): 4.922
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.04E-007
Octanol/air (Koa) model: 2.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.76E-006
Mackay model : 8.33E-006
Octanol/air (Koa) model: 1.64E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3735 E-12 cm3/molecule-sec
Half-Life = 1.451 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.407 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.05E-006 (Junge-Pankow, Mackay avg)
1.64E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 271.2 L/kg (MCI method)
Log Koc: 2.433 (MCI method)
Koc : 490.2 L/kg (Kow method)
Log Koc: 2.690 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.171E+001 L/mol-sec
Kb Half-Life at pH 8: 16.436 hours
Kb Half-Life at pH 7: 6.848 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.851 (BCF = 70.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6477 days (HL = 0.225 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.815 (BCF = 65.36)
Log BAF Arnot-Gobas method (upper trophic) = 1.815 (BAF = 65.36)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 0.000165 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.168 hours
Half-Life from Model Lake : 180.5 hours (7.52 days)
Removal In Wastewater Treatment:
Total removal: 15.93 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.88 percent
Total to Air: 6.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.25 34.8 1000
Water 16.6 900 1000
Soil 80.9 1.8e+003 1000
Sediment 0.257 8.1e+003 0
Persistence Time: 782 hr