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CAS Number: 28400-11-5
SMILES : CC1CCC(C12CCC(=CC2)C)C(C)(C)O
CHEM : 2-[(4R)-4,8-dimethylspiro[4.5]dec-8-en-1-yl]propan-2-ol
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 5.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 72.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.63E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0115 (Modified Grain method)
Subcooled liquid VP: 0.00024 mm Hg (25 deg C, Mod-Grain method)
: 0.032 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.216
log Kow used: 5.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.765 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-005 atm-m3/mole (2.91E+000 Pa-m3/mole)
Group Method: 2.94E-006 atm-m3/mole (2.98E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.139E-005 atm-m3/mole (1.155E+000 Pa-m3/mole)
VP: 8.63E-005 mm Hg (source: MPBPVP)
WS: 2.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.49 (KowWin est)
Log Kaw used: -2.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.421
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2738
Biowin2 (Non-Linear Model) : 0.0267
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2200 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3172
Biowin6 (MITI Non-Linear Model): 0.1124
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7454
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): 0.032 Pa (0.00024 mm Hg)
Log Koa (Koawin est ): 8.421
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.38E-005
Octanol/air (Koa) model: 6.47E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00337
Mackay model : 0.00744
Octanol/air (Koa) model: 0.00515
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.9127 E-12 cm3/molecule-sec
Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.247 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00541 (Junge-Pankow, Mackay avg)
0.00515 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1315 L/kg (MCI method)
Log Koc: 3.119 (MCI method)
Koc : 3551 L/kg (Kow method)
Log Koc: 3.550 (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 = 3.290 (BCF = 1948 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2166 days (HL = 16.47 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.665 (BCF = 4626)
Log BAF Arnot-Gobas method (upper trophic) = 4.218 (BAF = 1.651e+004)
log Kow used: 5.49 (estimated)
Volatilization from Water:
Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 298.5 hours (12.44 days)
Half-Life from Model Lake : 3381 hours (140.9 days)
Removal In Wastewater Treatment:
Total removal: 88.16 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 87.40 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0237 0.509 1000
Water 18 900 1000
Soil 80.7 1.8e+003 1000
Sediment 1.3 8.1e+003 0
Persistence Time: 1.05e+003 hr