SMILES : O(C(C(C(C(C(CC1)(C)C)C2)(C1)C)C3)(C2)C)C3
CHEM : Naphtho 2,1-b furan, dodecahydro-3a,6,6,9a-tetramethyl-
CAS NUM: 006790-58-5
MOL FOR: C16 H28 O1
MOL WT : 236.40
------------------------------ 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) = 4.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 276.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00393 (Modified Grain method)
Subcooled liquid VP: 0.0115 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): 2.436
log Kow used: 4.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2169 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.91E-004 atm-m3/mole
Group Method: 1.94E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.018E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.76 (KowWin est)
Log Kaw used: -1.697 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.457
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2641
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0317 (months )
Biowin4 (Primary Survey Model) : 3.0366 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3778
Biowin6 (MITI Non-Linear Model): 0.1500
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5033
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): 1.53 Pa (0.0115 mm Hg)
Log Koa (Koawin est ): 6.457
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96E-006
Octanol/air (Koa) model: 7.03E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.07E-005
Mackay model : 0.000156
Octanol/air (Koa) model: 5.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.8938 E-12 cm3/molecule-sec
Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.601 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3564
Log Koc: 3.552
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 = 2.963 (BCF = 917.3)
log Kow used: 4.76 (estimated)
Volatilization from Water:
Henry LC: 0.000491 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.243 hours
Half-Life from Model Lake : 166 hours (6.918 days)
Removal In Wastewater Treatment:
Total removal: 71.48 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 65.59 percent
Total to Air: 5.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.357 9.2 1000
Water 6.27 1.44e+003 1000
Soil 82.1 2.88e+003 1000
Sediment 11.2 1.3e+004 0
Persistence Time: 1.66e+003 hr