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CAS Num: 001222-05-5
SMILES : O(CC(c(c1cc(c2C(C3C)(C)C)C3(C)C)c2)C)C1
CHEM : Cyclopenta g -2-benzopyran, 1,3,4,6,7,8-hexahydro-4,6,6,7,8,8-hexamet
hyl-
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) = 6.26
Log Kow (Exper. database match) = 5.90
Exper. Ref: US EPA (2004)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 325.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 102.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000512 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0683 (Modified Grain method)
MP (exp database): -5 deg C
BP (exp database): 325 deg C
VP (exp database): 5.45E-04 mm Hg (7.27E-002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1943
log Kow used: 5.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.75 mg/L (25 deg C)
Exper. Ref: US EPA (2004)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.20116 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: 7.56E-007 atm-m3/mole (7.66E-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: 8.960E-004 atm-m3/mole (9.078E+001 Pa-m3/mole)
VP: 0.000512 mm Hg (source: MPBPVP)
WS: 0.194 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.90 (exp database)
Log Kaw used: -2.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.168
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) : 0.0657
Biowin6 (MITI Non-Linear Model): 0.0255
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9272
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): 0.0727 Pa (0.000545 mm Hg)
Log Koa (Koawin est ): 8.168
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.13E-005
Octanol/air (Koa) model: 3.61E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00149
Mackay model : 0.00329
Octanol/air (Koa) model: 0.00288
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.7872 E-12 cm3/molecule-sec
Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.397 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00239 (Junge-Pankow, Mackay avg)
0.00288 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.969E+004 L/kg (MCI method)
Log Koc: 4.294 (MCI method)
Koc : 1.253E+004 L/kg (Kow method)
Log Koc: 4.098 (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 = 3.560 (BCF = 3629 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5542 days (HL = 3.582 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.090 (BCF = 1231)
Log BAF Arnot-Gobas method (upper trophic) = 3.261 (BAF = 1826)
log Kow used: 5.90 (expkow database)
Volatilization from Water:
Henry LC: 7.56E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1247 hours (51.94 days)
Half-Life from Model Lake : 1.373E+004 hours (572.2 days)
Removal In Wastewater Treatment:
Total removal: 91.68 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 90.91 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 0.149 6.79 1000
Water 10.9 1.44e+003 1000
Soil 73.2 2.88e+003 1000
Sediment 15.7 1.3e+004 0
Persistence Time: 1.94e+003 hr