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CAS Number: 19912-61-9
SMILES : CC1=CCc2c(CC(=CCC1)C)occ2C
CHEM : (5Z,9Z)-3,6,10-trimethyl-4,7,8,11-tetrahydrocyclodeca[b]furan
MOL FOR: C15 H20 O1
MOL WT : 216.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000574 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0765 (Modified Grain method)
Subcooled liquid VP: 0.0019 mm Hg (25 deg C, Mod-Grain method)
: 0.254 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1005
log Kow used: 6.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7775 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-002 atm-m3/mole (3.36E+003 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: 1.626E-003 atm-m3/mole (1.647E+002 Pa-m3/mole)
VP: 0.000574 mm Hg (source: MPBPVP)
WS: 0.101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.50 (KowWin est)
Log Kaw used: 0.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.369
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8086
Biowin2 (Non-Linear Model) : 0.8413
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4966 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3300 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0595
Biowin6 (MITI Non-Linear Model): 0.0487
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4209
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): 0.253 Pa (0.0019 mm Hg)
Log Koa (Koawin est ): 6.369
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-005
Octanol/air (Koa) model: 5.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000428
Mackay model : 0.000946
Octanol/air (Koa) model: 4.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 335.3069 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.967 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000687 (Junge-Pankow, Mackay avg)
4.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.939E+004 L/kg (MCI method)
Log Koc: 4.595 (MCI method)
Koc : 4.375E+005 L/kg (Kow method)
Log Koc: 5.641 (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 = 3.958 (BCF = 9077 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1183 days (HL = 13.13 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.452 (BCF = 2830)
Log BAF Arnot-Gobas method (upper trophic) = 4.718 (BAF = 5.229e+004)
log Kow used: 6.50 (estimated)
Volatilization from Water:
Henry LC: 0.0331 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.527 hours
Half-Life from Model Lake : 140 hours (5.833 days)
Removal In Wastewater Treatment:
Total removal: 94.49 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 87.30 percent
Total to Air: 6.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.022 0.226 1000
Water 9.51 900 1000
Soil 72.2 1.8e+003 1000
Sediment 18.3 8.1e+003 0
Persistence Time: 875 hr