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CAS Num: 061699-38-5
SMILES : O=C(OC)OC(CCCCCC1)C1
CHEM : Carbonic acid, cyclooctyl methyl ester
MOL FOR: C10 H18 O3
MOL WT : 186.25
------------------------------ 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) = 3.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 255.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0204 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.72 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 54.16
log Kow used: 3.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 526.84 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.99E-003 atm-m3/mole (2.01E+002 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: 9.231E-005 atm-m3/mole (9.353E+000 Pa-m3/mole)
VP: 0.0204 mm Hg (source: MPBPVP)
WS: 54.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.49 (KowWin est)
Log Kaw used: -1.090 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.580
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6589
Biowin2 (Non-Linear Model) : 0.5900
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7876 (weeks )
Biowin4 (Primary Survey Model) : 3.5790 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3090
Biowin6 (MITI Non-Linear Model): 0.2132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0441
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): 2.69 Pa (0.0202 mm Hg)
Log Koa (Koawin est ): 4.580
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.11E-006
Octanol/air (Koa) model: 9.33E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.02E-005
Mackay model : 8.91E-005
Octanol/air (Koa) model: 7.47E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.8050 E-12 cm3/molecule-sec
Half-Life = 0.722 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.670 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.47E-005 (Junge-Pankow, Mackay avg)
7.47E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 196.2 L/kg (MCI method)
Log Koc: 2.293 (MCI method)
Koc : 422.9 L/kg (Kow method)
Log Koc: 2.626 (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 = 1.967 (BCF = 92.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0120 days (HL = 0.9727 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.256 (BCF = 180.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.256 (BAF = 180.4)
log Kow used: 3.49 (estimated)
Volatilization from Water:
Henry LC: 0.00199 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.794 hours
Half-Life from Model Lake : 134 hours (5.584 days)
Removal In Wastewater Treatment:
Total removal: 49.95 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 10.08 percent
Total to Air: 39.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.62 17.3 1000
Water 31.9 360 1000
Soil 61.2 720 1000
Sediment 0.3 3.24e+003 0
Persistence Time: 207 hr