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CAS Number: 115869-76-6
SMILES : CC1CCC(C(C1)OC(=O)CC(C)O)C(C)C
CHEM :
MOL FOR: C14 H26 O3
MOL WT : 242.36
------------------------------ 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) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.1E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00413 (Modified Grain method)
Subcooled liquid VP: 6.2E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00827 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 45.17
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 225.66 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.38E-008 atm-m3/mole (6.46E-003 Pa-m3/mole)
Group Method: 3.15E-008 atm-m3/mole (3.19E-003 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: 2.189E-007 atm-m3/mole (2.218E-002 Pa-m3/mole)
VP: 3.1E-005 mm Hg (source: MPBPVP)
WS: 45.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: -5.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.414
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9651
Biowin2 (Non-Linear Model) : 0.9915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9638 (weeks )
Biowin4 (Primary Survey Model) : 3.8565 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5422
Biowin6 (MITI Non-Linear Model): 0.4033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2750
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): 0.00827 Pa (6.2E-005 mm Hg)
Log Koa (Koawin est ): 9.414
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000363
Octanol/air (Koa) model: 0.000637
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0129
Mackay model : 0.0282
Octanol/air (Koa) model: 0.0485
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3835 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.687 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0206 (Junge-Pankow, Mackay avg)
0.0485 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 126.3 L/kg (MCI method)
Log Koc: 2.102 (MCI method)
Koc : 368.6 L/kg (Kow method)
Log Koc: 2.567 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec
Kb Half-Life at pH 8: 315.342 days
Kb Half-Life at pH 7: 8.634 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.194 (BCF = 156.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8547 days (HL = 0.1397 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.742 (BCF = 55.23)
Log BAF Arnot-Gobas method (upper trophic) = 1.742 (BAF = 55.23)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 3.15E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.894E+004 hours (1206 days)
Half-Life from Model Lake : 3.158E+005 hours (1.316E+004 days)
Removal In Wastewater Treatment:
Total removal: 22.95 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.69 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.344 9.37 1000
Water 22.1 360 1000
Soil 77.4 720 1000
Sediment 0.151 3.24e+003 0
Persistence Time: 595 hr