SMILES : O=C(OCC(C(C1(C(C2)(C)C)CC3C4)(C14)C3(C)C)C2)C
CHEM : 2,3b-Methano-3bH-cyclopenta[1,3]cyclopropa[1,2]benzene-4-methanol, oc
tahydro-7,7,8,8-tetramethyl-, acetate
CAS NUM: 059056-62-1
MOL FOR: C18 H28 O2
MOL WT : 276.42
------------------------------ 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) = 5.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 305.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000251 (Modified Grain method)
Subcooled liquid VP: 0.00146 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): 0.2779
log Kow used: 5.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.080325 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.65E-004 atm-m3/mole
Group Method: 1.25E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.285E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.60 (KowWin est)
Log Kaw used: -1.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.321
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0544
Biowin2 (Non-Linear Model) : 0.0234
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8800 (months )
Biowin4 (Primary Survey Model) : 3.0641 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6717
Biowin6 (MITI Non-Linear Model): 0.4188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0626
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): 0.195 Pa (0.00146 mm Hg)
Log Koa (Koawin est ): 7.321
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.54E-005
Octanol/air (Koa) model: 5.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000556
Mackay model : 0.00123
Octanol/air (Koa) model: 0.000411
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.3429 E-12 cm3/molecule-sec
Half-Life = 1.457 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.480 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000894 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1.64E+004
Log Koc: 4.215
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec
Kb Half-Life at pH 8: 118.354 days
Kb Half-Life at pH 7: 3.240 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.611 (BCF = 4084)
log Kow used: 5.60 (estimated)
Volatilization from Water:
Henry LC: 1.25E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 121.7 hours (5.069 days)
Half-Life from Model Lake : 1007 hours (41.98 days)
Removal In Wastewater Treatment:
Total removal: 89.43 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.64 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.373 35 1000
Water 4.76 1.44e+003 1000
Soil 45.7 2.88e+003 1000
Sediment 49.1 1.3e+004 0
Persistence Time: 3.05e+003 hr