SMILES : C3(C)(C)C2(CCC3CC2OC(=O)Cc1ccccc1)C
CHEM : (1,7,7-trimethyl-6-bicyclo[2.2.1]heptanyl) 2-phenylacetate
CAS NUM: 094022-06-7
MOL FOR: C18 H24 O2
MOL WT : 272.39
------------------------------ 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) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 337.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.86E-005 (Modified Grain method)
Subcooled liquid VP: 0.000257 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): 0.3133
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21667 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.52E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.416E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: -2.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6069
Biowin2 (Non-Linear Model) : 0.8957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2604 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3132 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4514
Biowin6 (MITI Non-Linear Model): 0.2481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5611
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): 0.0343 Pa (0.000257 mm Hg)
Log Koa (Koawin est ): 8.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-005
Octanol/air (Koa) model: 6.19E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00315
Mackay model : 0.00696
Octanol/air (Koa) model: 0.00493
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.2227 E-12 cm3/molecule-sec
Half-Life = 0.953 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.437 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00505 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.138E+004
Log Koc: 4.330
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 1.601E-001 L/mol-sec
Kb Half-Life at pH 8: 50.117 days
Kb Half-Life at pH 7: 1.372 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.585 (BCF = 3844)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 3.52E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 46 hours (1.917 days)
Half-Life from Model Lake : 456.2 hours (19.01 days)
Removal In Wastewater Treatment:
Total removal: 89.02 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.16 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.476 22.9 1000
Water 6.5 900 1000
Soil 46.5 1.8e+003 1000
Sediment 46.5 8.1e+003 0
Persistence Time: 1.87e+003 hr