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CAS Number: 85586-66-9
SMILES : CC(C)C(=O)OC1CC2CCC1(C2(C)C)C
CHEM : [(1S,3R,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 2-methylpropano
ate
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.016 (Modified Grain method)
VP (Pa, 25 deg C) : 2.13 (Modified Grain method)
Subcooled liquid VP: 0.0251 mm Hg (25 deg C, Mod-Grain method)
: 3.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.779
log Kow used: 4.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8668 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.69E-004 atm-m3/mole (7.80E+001 Pa-m3/mole)
Group Method: 2.94E-004 atm-m3/mole (2.98E+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: 1.700E-003 atm-m3/mole (1.722E+002 Pa-m3/mole)
VP: 0.016 mm Hg (source: MPBPVP)
WS: 2.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.77 (KowWin est)
Log Kaw used: -1.503 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.273
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4471
Biowin2 (Non-Linear Model) : 0.6121
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4194 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4461 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5591
Biowin6 (MITI Non-Linear Model): 0.4357
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5054
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): 3.35 Pa (0.0251 mm Hg)
Log Koa (Koawin est ): 6.273
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.96E-007
Octanol/air (Koa) model: 4.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.24E-005
Mackay model : 7.17E-005
Octanol/air (Koa) model: 3.68E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6350 E-12 cm3/molecule-sec
Half-Life = 1.239 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.864 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.2E-005 (Junge-Pankow, Mackay avg)
3.68E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1264 L/kg (MCI method)
Log Koc: 3.102 (MCI method)
Koc : 3147 L/kg (Kow method)
Log Koc: 3.498 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.454E-002 L/mol-sec
Kb Half-Life at pH 8: 232.264 days
Kb Half-Life at pH 7: 6.359 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.811 (BCF = 647.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0092 days (HL = 0.9791 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 383.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.585 (BAF = 384.6)
log Kow used: 4.77 (estimated)
Volatilization from Water:
Henry LC: 0.000294 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.511 hours
Half-Life from Model Lake : 174.8 hours (7.284 days)
Removal In Wastewater Treatment:
Total removal: 70.89 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 66.87 percent
Total to Air: 3.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.7 29.7 1000
Water 12.1 900 1000
Soil 85.3 1.8e+003 1000
Sediment 0.855 8.1e+003 0
Persistence Time: 901 hr