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CAS Number: 131812-48-1
SMILES : CC1CC(c2cc(c(cc2C1(C)C)C)C3(OCC(O3)C)C)(C)C
CHEM : 2-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-2,4-dimethyl-1,
3-dioxolane
MOL FOR: C21 H32 O2
MOL WT : 316.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.98E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000531 (Modified Grain method)
Subcooled liquid VP: 4.73E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00631 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.003341
log Kow used: 7.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.016843 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-005 atm-m3/mole (1.38E+000 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: 4.961E-004 atm-m3/mole (5.027E+001 Pa-m3/mole)
VP: 3.98E-006 mm Hg (source: MPBPVP)
WS: 0.00334 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.57 (KowWin est)
Log Kaw used: -3.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.822
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5950
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7712 (months )
Biowin4 (Primary Survey Model) : 2.8428 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1015
Biowin6 (MITI Non-Linear Model): 0.0087
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9619
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): 0.00631 Pa (4.73E-005 mm Hg)
Log Koa (Koawin est ): 10.822
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000476
Octanol/air (Koa) model: 0.0163
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0169
Mackay model : 0.0367
Octanol/air (Koa) model: 0.566
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.9043 E-12 cm3/molecule-sec
Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.575 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0268 (Junge-Pankow, Mackay avg)
0.566 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.068E+004 L/kg (MCI method)
Log Koc: 4.316 (MCI method)
Koc : 8.533E+004 L/kg (Kow method)
Log Koc: 4.931 (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 = 3.843 (BCF = 6960 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6644 days (HL = 46.17 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.202 (BCF = 1590)
Log BAF Arnot-Gobas method (upper trophic) = 5.977 (BAF = 9.478e+005)
log Kow used: 7.57 (estimated)
Volatilization from Water:
Henry LC: 1.37E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 77.84 hours (3.243 days)
Half-Life from Model Lake : 998.4 hours (41.6 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 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 0.184 7.15 1000
Water 12.4 1.44e+003 1000
Soil 80.4 2.88e+003 1000
Sediment 6.98 1.3e+004 0
Persistence Time: 1.73e+003 hr