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CAS Number: 211299-54-6
SMILES : CC1CCC2C13CC(C2(C)C)C4(C(C3)OC(O4)(C)C)C
CHEM : (4aR,5R,7aS,9R)-octahydro-2,2,5,8,8,9a-hexamethyl-4h-4a,9-methanoazul
eno(5,6-d)-1,3-dioxole
MOL FOR: C18 H30 O2
MOL WT : 278.44
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000377 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0503 (Modified Grain method)
Subcooled liquid VP: 0.00224 mm Hg (25 deg C, Mod-Grain method)
: 0.299 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4683
log Kow used: 5.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.22326 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-004 atm-m3/mole (1.36E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.949E-004 atm-m3/mole (2.988E+001 Pa-m3/mole)
VP: 0.000377 mm Hg (source: MPBPVP)
WS: 0.468 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.32 (KowWin est)
Log Kaw used: -2.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.581
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) : 0.2883
Biowin6 (MITI Non-Linear Model): 0.0270
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.8150
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): 0.299 Pa (0.00224 mm Hg)
Log Koa (Koawin est ): 7.581
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E-005
Octanol/air (Koa) model: 9.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000363
Mackay model : 0.000803
Octanol/air (Koa) model: 0.000748
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.5925 E-12 cm3/molecule-sec
Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000583 (Junge-Pankow, Mackay avg)
0.000748 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4074 L/kg (MCI method)
Log Koc: 3.610 (MCI method)
Koc : 4859 L/kg (Kow method)
Log Koc: 3.687 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.177 (BCF = 1503 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9126 days (HL = 8.177 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.423 (BCF = 2650)
Log BAF Arnot-Gobas method (upper trophic) = 3.618 (BAF = 4149)
log Kow used: 5.32 (estimated)
Volatilization from Water:
Henry LC: 0.000134 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.994 hours
Half-Life from Model Lake : 238 hours (9.918 days)
Removal In Wastewater Treatment:
Total removal: 85.73 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.40 percent
Total to Air: 0.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0889 5.28 1000
Water 4.21 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 1.78 3.89e+004 0
Persistence Time: 3.99e+003 hr