This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 068298-33-9
SMILES : O=C(c(c(c(c(c1)C(C2)(C)C)C2(C)C)C3C)c1C)C3
CHEM : as-Indacen-3(2H)-one, 1,6,7,8-tetrahydro-1,4,6,6,8,8-hexamethyl-
MOL FOR: C18 H24 O1
MOL WT : 256.39
------------------------------ 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) = 6.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 346.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00198 (Modified Grain method)
Subcooled liquid VP: 0.000157 mm Hg (25 deg C, Mod-Grain method)
: 0.021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.09282
log Kow used: 6.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.22405 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.55E-005 atm-m3/mole (1.57E+000 Pa-m3/mole)
Group Method: 8.48E-007 atm-m3/mole (8.59E-002 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: 5.415E-005 atm-m3/mole (5.487E+000 Pa-m3/mole)
VP: 1.49E-005 mm Hg (source: MPBPVP)
WS: 0.0928 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.29 (KowWin est)
Log Kaw used: -3.198 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.488
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3738
Biowin2 (Non-Linear Model) : 0.0330
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0362 (months )
Biowin4 (Primary Survey Model) : 3.0117 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2838
Biowin6 (MITI Non-Linear Model): 0.1208
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4107
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): 0.0209 Pa (0.000157 mm Hg)
Log Koa (Koawin est ): 9.488
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000143
Octanol/air (Koa) model: 0.000755
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00515
Mackay model : 0.0113
Octanol/air (Koa) model: 0.057
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.3669 E-12 cm3/molecule-sec
Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.529 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00824 (Junge-Pankow, Mackay avg)
0.057 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9545 L/kg (MCI method)
Log Koc: 3.980 (MCI method)
Koc : 3.98E+004 L/kg (Kow method)
Log Koc: 4.600 (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 = 3.231 (BCF = 1703 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5216 days (HL = 3.324 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.981 (BCF = 957.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.282 (BAF = 1914)
log Kow used: 6.29 (estimated)
Volatilization from Water:
Henry LC: 8.48E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1107 hours (46.13 days)
Half-Life from Model Lake : 1.221E+004 hours (508.8 days)
Removal In Wastewater Treatment:
Total removal: 93.06 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.29 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.168 7.06 1000
Water 12.3 1.44e+003 1000
Soil 79.4 2.88e+003 1000
Sediment 8.14 1.3e+004 0
Persistence Time: 1.78e+003 hr