SMILES : C(C(CCC1)(CC=C2C)C)(C23)(C1(C)C)C3
CHEM : Cyclopropa d naphthalene, 1,1a,4,4a,5,6,7,8-octahydro-2,4a,8,8-tetram
ethyl-, 1aS-(1a.alpha.,4a.beta.,8aR*) -
CAS NUM: 000470-40-6
MOL FOR: C15 H24
MOL WT : 204.36
------------------------------ 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) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 240.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0703 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 120 @ 10 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.07152
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.059998 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.95E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.643E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: 0.902 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.218
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0985
Biowin2 (Non-Linear Model) : 0.0063
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1112 (months )
Biowin4 (Primary Survey Model) : 3.0926 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4259
Biowin6 (MITI Non-Linear Model): 0.2655
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1190
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 4.1997
BioHC Half-Life (days) : 15839.2471
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.01 Pa (0.0676 mm Hg)
Log Koa (Koawin est ): 5.218
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.33E-007
Octanol/air (Koa) model: 4.06E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.2E-005
Mackay model : 2.66E-005
Octanol/air (Koa) model: 3.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.0128 E-12 cm3/molecule-sec
Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.380 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.93E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2.034E+004
Log Koc: 4.308
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 4.013 (BCF = 1.031e+004)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 0.195 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.183 hours
Half-Life from Model Lake : 135.8 hours (5.66 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.97 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 67.83 percent
Total to Air: 29.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0129 0.519 1000
Water 2.56 1.44e+003 1000
Soil 38.2 2.88e+003 1000
Sediment 59.2 1.3e+004 0
Persistence Time: 2.89e+003 hr