SMILES : O(C(C(C(C(C(CC1)(C)C)C2)(C1)C)CC3)(C2)CO4)C34C
CHEM : 5H-3,5a-Epoxynaphth[2,1-c]oxepin, dodecahydro-3,8,8,11a-tetramethyl-
CAS NUM: 057345-19-4
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ 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) = 5.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 319.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 109.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000196 (Modified Grain method)
Subcooled liquid VP: 0.00131 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): 0.3507
log Kow used: 5.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.53096 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.69E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.048E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.47 (KowWin est)
Log Kaw used: -3.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.8155
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7180 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8128 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3415
Biowin6 (MITI Non-Linear Model): 0.0817
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2148
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): 0.175 Pa (0.00131 mm Hg)
Log Koa (Koawin est ): 8.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72E-005
Octanol/air (Koa) model: 0.000105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00062
Mackay model : 0.00137
Octanol/air (Koa) model: 0.00833
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.7297 E-12 cm3/molecule-sec
Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.004 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1095
Log Koc: 3.040
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 = 3.510 (BCF = 3232)
log Kow used: 5.47 (estimated)
Volatilization from Water:
Henry LC: 1.69E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 91.59 hours (3.816 days)
Half-Life from Model Lake : 789.1 hours (32.88 days)
Removal In Wastewater Treatment:
Total removal: 87.91 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.10 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.042 6.01 1000
Water 2.77 4.32e+003 1000
Soil 61.2 8.64e+003 1000
Sediment 36 3.89e+004 0
Persistence Time: 6.78e+003 hr