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CAS Number: 89079-92-5
SMILES : CC1=CCC2(C(C1)C(C)C)C=CC(O2)C
CHEM : 1-Oxaspiro[4.5]deca-3,6-diene, 2,7-dimethyl-10-(1-methylethyl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 256.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0242 (Modified Grain method)
VP (Pa, 25 deg C) : 3.22 (Modified Grain method)
Subcooled liquid VP: 0.0321 mm Hg (25 deg C, Mod-Grain method)
: 4.28 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.055
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.634 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.59E-003 atm-m3/mole (4.65E+002 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: 3.197E-003 atm-m3/mole (3.239E+002 Pa-m3/mole)
VP: 0.0242 mm Hg (source: MPBPVP)
WS: 2.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -0.727 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.757
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1180
Biowin2 (Non-Linear Model) : 0.0062
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5224 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3869 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2013
Biowin6 (MITI Non-Linear Model): 0.0541
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6212
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): 4.28 Pa (0.0321 mm Hg)
Log Koa (Koawin est ): 5.757
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.01E-007
Octanol/air (Koa) model: 1.4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.53E-005
Mackay model : 5.61E-005
Octanol/air (Koa) model: 1.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 168.5882 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.761 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.389 Min
Fraction sorbed to airborne particulates (phi):
4.07E-005 (Junge-Pankow, Mackay avg)
1.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2481 L/kg (MCI method)
Log Koc: 3.395 (MCI method)
Koc : 4138 L/kg (Kow method)
Log Koc: 3.617 (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 v3.01):
Log BCF from regression-based method = 2.986 (BCF = 967.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1092 days (HL = 12.86 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.513 (BCF = 3261)
Log BAF Arnot-Gobas method (upper trophic) = 3.721 (BAF = 5259)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 0.00459 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.649 hours
Half-Life from Model Lake : 138.4 hours (5.768 days)
Removal In Wastewater Treatment:
Total removal: 86.26 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 67.36 percent
Total to Air: 18.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0752 0.442 1000
Water 14.3 900 1000
Soil 83.6 1.8e+003 1000
Sediment 2.01 8.1e+003 0
Persistence Time: 567 hr