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CAS Num: 094201-28-2
SMILES : C1C2CCC1C(C)C2C(CC)OC(=O)C
CHEM :
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0243 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.25 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.466
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.278 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.80E-004 atm-m3/mole (5.87E+001 Pa-m3/mole)
Group Method: 1.62E-004 atm-m3/mole (1.64E+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: 9.007E-004 atm-m3/mole (9.126E+001 Pa-m3/mole)
VP: 0.0243 mm Hg (source: MPBPVP)
WS: 7.47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -1.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.975
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8216
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8746 (weeks )
Biowin4 (Primary Survey Model) : 3.7733 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5391
Biowin6 (MITI Non-Linear Model): 0.3728
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4271
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.19 Pa (0.0239 mm Hg)
Log Koa (Koawin est ): 5.975
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.41E-007
Octanol/air (Koa) model: 2.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.4E-005
Mackay model : 7.53E-005
Octanol/air (Koa) model: 1.85E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.7553 E-12 cm3/molecule-sec
Half-Life = 0.679 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.147 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.47E-005 (Junge-Pankow, Mackay avg)
1.85E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1047 L/kg (MCI method)
Log Koc: 3.020 (MCI method)
Koc : 1843 L/kg (Kow method)
Log Koc: 3.266 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.537 (BCF = 344.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0550 days (HL = 1.135 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.598 (BCF = 396.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 397)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.721 hours
Half-Life from Model Lake : 194.9 hours (8.122 days)
Removal In Wastewater Treatment:
Total removal: 50.65 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 46.45 percent
Total to Air: 3.76 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.88 16.3 1000
Water 20 360 1000
Soil 77.4 720 1000
Sediment 0.736 3.24e+003 0
Persistence Time: 431 hr