SMILES : C1(C)(C)C2(CCC1CC2OC(=O)C(CC)C)C
CHEM : 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl 2-methylbutanoate
CAS NUM: 094200-10-9
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 268.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00529 (Modified Grain method)
Subcooled liquid VP: 0.0104 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.8885
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1187 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.02E-003 atm-m3/mole
Group Method: 4.15E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.867E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -1.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.640
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4404
Biowin2 (Non-Linear Model) : 0.5639
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3884 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4259 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5668
Biowin6 (MITI Non-Linear Model): 0.4417
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4794
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): 1.39 Pa (0.0104 mm Hg)
Log Koa (Koawin est ): 6.640
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-006
Octanol/air (Koa) model: 1.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.81E-005
Mackay model : 0.000173
Octanol/air (Koa) model: 8.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.9222 E-12 cm3/molecule-sec
Half-Life = 1.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.936 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000126 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2989
Log Koc: 3.476
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.148E-002 L/mol-sec
Kb Half-Life at pH 8: 1.913 years
Kb Half-Life at pH 7: 19.133 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.348 (BCF = 2227)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 0.000415 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.778 hours
Half-Life from Model Lake : 170.4 hours (7.1 days)
Removal In Wastewater Treatment:
Total removal: 84.98 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 82.45 percent
Total to Air: 1.83 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.938 25.9 1000
Water 6.97 900 1000
Soil 64.4 1.8e+003 1000
Sediment 27.7 8.1e+003 0
Persistence Time: 1.34e+003 hr