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CAS Num: 121251-67-0
SMILES : CC3(C2C3C1(C(CC2)C)COC(OC1)(C)C)C
CHEM : Spiro[bicyclo[4.1.0]heptane-2,5 -[1,3]dioxane], 2 ,2 ,3,7,7-pentameth
yl-, (1a,3a,6a)-
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 275.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00468 (Modified Grain method)
VP (Pa, 25 deg C) : 0.624 (Modified Grain method)
Subcooled liquid VP: 0.0125 mm Hg (25 deg C, Mod-Grain method)
: 1.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5378
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1108 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-004 atm-m3/mole (1.32E+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: 2.729E-003 atm-m3/mole (2.766E+002 Pa-m3/mole)
VP: 0.00468 mm Hg (source: MPBPVP)
WS: 0.538 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (KowWin est)
Log Kaw used: -2.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.785
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.6124
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0187 (months )
Biowin4 (Primary Survey Model) : 3.0240 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3271
Biowin6 (MITI Non-Linear Model): 0.0619
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4407
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): 1.67 Pa (0.0125 mm Hg)
Log Koa (Koawin est ): 7.785
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-006
Octanol/air (Koa) model: 1.5E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-005
Mackay model : 0.000144
Octanol/air (Koa) model: 0.0012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3750 E-12 cm3/molecule-sec
Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.005 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000104 (Junge-Pankow, Mackay avg)
0.0012 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 833.1 L/kg (MCI method)
Log Koc: 2.921 (MCI method)
Koc : 6189 L/kg (Kow method)
Log Koc: 3.792 (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 = 3.304 (BCF = 2013 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9000 days (HL = 7.943 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.422 (BCF = 2644)
Log BAF Arnot-Gobas method (upper trophic) = 3.686 (BAF = 4853)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 0.00013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.529 hours
Half-Life from Model Lake : 222.5 hours (9.271 days)
Removal In Wastewater Treatment:
Total removal: 88.50 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.37 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.539 12 1000
Water 11.1 1.44e+003 1000
Soil 87.8 2.88e+003 1000
Sediment 0.58 1.3e+004 0
Persistence Time: 1.35e+003 hr