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CAS Number: 1203-21-0
SMILES : CC1=CC(C2CC1C2(C)C)OC(=O)C
CHEM : [(1R,2S,5R)-4,7,7-trimethyl-2-bicyclo[3.1.1]hept-3-enyl] acetate
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 3.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 236.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.039 (Modified Grain method)
VP (Pa, 25 deg C) : 5.2 (Modified Grain method)
Subcooled liquid VP: 0.0531 mm Hg (25 deg C, Mod-Grain method)
: 7.09 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 30.19
log Kow used: 3.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.304 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.53E-004 atm-m3/mole (4.59E+001 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: 3.302E-004 atm-m3/mole (3.346E+001 Pa-m3/mole)
VP: 0.039 mm Hg (source: MPBPVP)
WS: 30.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.74 (KowWin est)
Log Kaw used: -1.732 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.472
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6453
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6979 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6430 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6104
Biowin6 (MITI Non-Linear Model): 0.4296
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2802
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): 7.08 Pa (0.0531 mm Hg)
Log Koa (Koawin est ): 5.472
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.24E-007
Octanol/air (Koa) model: 7.28E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.53E-005
Mackay model : 3.39E-005
Octanol/air (Koa) model: 5.82E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.4589 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.373 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):
2.46E-005 (Junge-Pankow, Mackay avg)
5.82E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 449.2 L/kg (MCI method)
Log Koc: 2.652 (MCI method)
Koc : 847.6 L/kg (Kow method)
Log Koc: 2.928 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.132 (BCF = 135.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0851 days (HL = 0.8221 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.334 (BCF = 216)
Log BAF Arnot-Gobas method (upper trophic) = 2.335 (BAF = 216.1)
log Kow used: 3.74 (estimated)
Volatilization from Water:
Henry LC: 0.000453 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.224 hours
Half-Life from Model Lake : 152 hours (6.335 days)
Removal In Wastewater Treatment:
Total removal: 31.99 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 18.13 percent
Total to Air: 13.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0652 0.519 1000
Water 15 900 1000
Soil 84.6 1.8e+003 1000
Sediment 0.373 8.1e+003 0
Persistence Time: 681 hr