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CAS Num: 001922-67-4
SMILES : O(CC(c(c1cc(c2C(CC3)(C)C)C3(C)C)c2)C)C1
CHEM : 1H-Naphtho 2,3-c pyran, 3,4,6,7,8,9-hexahydro-4,6,6,9,9-pentamethyl-
MOL FOR: C18 H26 O1
MOL WT : 258.41
------------------------------ 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) = 6.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 330.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.39E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00852 (Modified Grain method)
Subcooled liquid VP: 0.000387 mm Hg (25 deg C, Mod-Grain method)
: 0.0516 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.08278
log Kow used: 6.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.31021 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-004 atm-m3/mole (1.34E+001 Pa-m3/mole)
Group Method: 6.29E-007 atm-m3/mole (6.37E-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: 2.625E-004 atm-m3/mole (2.659E+001 Pa-m3/mole)
VP: 6.39E-005 mm Hg (source: MPBPVP)
WS: 0.0828 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.33 (KowWin est)
Log Kaw used: -2.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.598
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0360
Biowin2 (Non-Linear Model) : 0.0009
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1204 (months )
Biowin4 (Primary Survey Model) : 3.0898 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0923
Biowin6 (MITI Non-Linear Model): 0.0448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1271
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): 0.0516 Pa (0.000387 mm Hg)
Log Koa (Koawin est ): 8.598
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E-005
Octanol/air (Koa) model: 9.73E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0021
Mackay model : 0.00463
Octanol/air (Koa) model: 0.00772
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.5676 E-12 cm3/molecule-sec
Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.328 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00336 (Junge-Pankow, Mackay avg)
0.00772 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.097E+004 L/kg (MCI method)
Log Koc: 4.322 (MCI method)
Koc : 2.167E+004 L/kg (Kow method)
Log Koc: 4.336 (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 = 3.846 (BCF = 7016 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6223 days (HL = 4.191 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.063 (BCF = 1156)
Log BAF Arnot-Gobas method (upper trophic) = 3.494 (BAF = 3117)
log Kow used: 6.33 (estimated)
Volatilization from Water:
Henry LC: 6.29E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1498 hours (62.41 days)
Half-Life from Model Lake : 1.648E+004 hours (686.5 days)
Removal In Wastewater Treatment:
Total removal: 93.15 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.37 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 0.145 6.66 1000
Water 10.9 1.44e+003 1000
Soil 73.3 2.88e+003 1000
Sediment 15.7 1.3e+004 0
Persistence Time: 1.95e+003 hr